2-chloro-4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol

• ChemBase ID: 325880
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)Cl)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26ClNO3/c1-26-18-5-2-16(3-6-18)13-21(15-24)8-10-23(11-9-21)14-17-4-7-20(25)19(22)12-17/h2-7,12,24-25H,8-11,13-15H2,1H3
• InChIKey: HBBYKDHHIJBCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol
• Synonyms: 2-chloro-4-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6041265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4090095
• LogD (pH = 7.4): 3.046094
• Log P: 3.1947231
• Molar Refractivity: 105.486 cm^3
• Polarizability: 40.994614 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -3.25
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5