[(3S,5R)-5-(hydroxymethyl)-1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 416522
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: N1(Cc2c(OCc3cc(OC)ccc3)cccc2)C[C@@H](C[C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@@H](C1)CO)Cc1ccccc1OCc1cccc(c1)OC
• InChI: InChI=1S/C22H29NO4/c1-26-21-7-4-5-17(10-21)16-27-22-8-3-2-6-20(22)13-23-11-18(14-24)9-19(12-23)15-25/h2-8,10,18-19,24-25H,9,11-16H2,1H3/t18-,19+
• InChIKey: GBBCMBITARRSNT-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-(hydroxymethyl)-1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-(hydroxymethyl)-1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-3-yl]methanol
• 别名: ((3R*,5S*)-1-{2-[(3-methoxybenzyl)oxy]benzyl}piperidine-3,5-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.129813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68235254
• LogD (pH = 7.4): 1.0820832
• Log P: 2.113841
• 摩尔折射率: 106.8847 cm^3
• 极化性: 41.718178 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.45
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8