{3-[(3-chlorophenyl)methyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 704286
• Molecular Formular: C23H30ClNO4
• Molecular Mass: 419.9416
• Monoisotopic Mass: 419.18633613
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1OC)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClNO4/c1-27-20-12-22(29-3)21(28-2)11-18(20)14-25-9-5-8-23(15-25,16-26)13-17-6-4-7-19(24)10-17/h4,6-7,10-12,26H,5,8-9,13-16H2,1-3H3
• InChIKey: XQXBNTOIWMAGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5436177
• LogD (pH = 7.4): 3.297492
• Log P: 3.9366148
• Molar Refractivity: 116.2775 cm^3
• Polarizability: 45.409595 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -3.71
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5