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

• ChemBase ID: 346752
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(cc1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C23H31NO4/c1-26-20-13-22(28-3)21(27-2)12-19(20)15-24-11-7-10-23(16-24,17-25)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,25H,7,10-11,14-17H2,1-3H3
• InChIKey: HLMNFTOXVFVORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84102833
• LogD (pH = 7.4): 2.607791
• Log P: 3.33257
• Molar Refractivity: 111.4727 cm^3
• Polarizability: 43.546497 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: 3.29
• LOG S: -3.02
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5