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3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea

ChemBase ID: 510251
Molecular Formular: C22H29N3O2
Molecular Mass: 367.48456
Monoisotopic Mass: 367.22597718
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

Cite this record

CBID:510251 http://www.chembase.cn/molecule-510251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea
IUPAC Traditional name
3-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-methylphenyl)phenyl]urea
Synonyms
N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(2'-methylbiphenyl-4-yl)urea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40496902 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.53708  H Acceptors
H Donor LogD (pH = 5.5) 0.43166307 
LogD (pH = 7.4) 2.205444  Log P 3.100595 
Molar Refractivity 111.1344 cm3 Polarizability 43.390347 Å3
Polar Surface Area 64.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.83  LOG S -5.15 
Polar Surface Area 64.6 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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