1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol

• ChemBase ID: 572115
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(O)(CCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C20H32N2O2/c1-20(23)8-5-12-22(13-9-20)15-17-6-7-19(24-2)18(14-17)16-21-10-3-4-11-21/h6-7,14,23H,3-5,8-13,15-16H2,1-2H3
• InChIKey: WCSPUXRUIKCLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol
• IUPAC Traditional name: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol
• Synonyms: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-4-methylazepan-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5739696
• LogD (pH = 7.4): -0.23104337
• Log P: 2.2201645
• Molar Refractivity: 100.1547 cm^3
• Polarizability: 39.00468 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.15
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5