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3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea
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ChemBase ID:
510251
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Molecular Formular:
C22H29N3O2
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Molecular Mass:
367.48456
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Monoisotopic Mass:
367.22597718
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SMILES and InChIs
SMILES:
C(=O)(Nc1ccc(c2c(C)cccc2)cc1)NCCN1CC(CO)CCC1
Canonical SMILES:
OCC1CCCN(C1)CCNC(=O)Nc1ccc(cc1)c1ccccc1C
InChI:
InChI=1S/C22H29N3O2/c1-17-5-2-3-7-21(17)19-8-10-20(11-9-19)24-22(27)23-12-14-25-13-4-6-18(15-25)16-26/h2-3,5,7-11,18,26H,4,6,12-16H2,1H3,(H2,23,24,27)
InChIKey:
KTRQPURCSYKCQC-UHFFFAOYSA-N
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Cite this record
CBID:510251 http://www.chembase.cn/molecule-510251.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea
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IUPAC Traditional name
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3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea
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Synonyms
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N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(2'-methylbiphenyl-4-yl)urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.53708
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.43166307
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LogD (pH = 7.4)
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2.205444
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Log P
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3.100595
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Molar Refractivity
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111.1344 cm3
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Polarizability
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43.390347 Å3
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Polar Surface Area
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64.6 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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3.83
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LOG S
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-5.15
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Polar Surface Area
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64.6 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent