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1-[benzyl(methyl)amino]-3-{2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

ChemBase ID: 320669
Molecular Formular: C24H35N3O3
Molecular Mass: 413.553
Monoisotopic Mass: 413.267842
SMILES and InChIs

SMILES:
N1(Cc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CCN(CC1)C
Canonical SMILES:
COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCN(CC1)C
InChI:
InChI=1S/C24H35N3O3/c1-25-11-13-27(14-12-25)17-21-9-10-23(29-3)24(15-21)30-19-22(28)18-26(2)16-20-7-5-4-6-8-20/h4-10,15,22,28H,11-14,16-19H2,1-3H3
InChIKey:
XLMYARWGXKYXCR-UHFFFAOYSA-N

Cite this record

CBID:320669 http://www.chembase.cn/molecule-320669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[benzyl(methyl)amino]-3-{2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
IUPAC Traditional name
1-[benzyl(methyl)amino]-3-{2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
Synonyms
1-[benzyl(methyl)amino]-3-{2-methoxy-5-[(4-methyl-1-piperazinyl)methyl]phenoxy}-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078852  H Acceptors
H Donor LogD (pH = 5.5) -2.9790397 
LogD (pH = 7.4) 0.5362761  Log P 2.5592024 
Molar Refractivity 122.1714 cm3 Polarizability 47.85169 Å3
Polar Surface Area 48.41 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -0.92 
Polar Surface Area 48.41 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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