[(3R,5S)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 530565
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(C[C@H](C[C@H](C1)CO)CO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H25NO2/c22-14-17-10-18(15-23)13-21(12-17)11-16-6-8-20(9-7-16)19-4-2-1-3-5-19/h1-9,17-18,22-23H,10-15H2/t17-,18+
• InChIKey: PHXVZRDUPGJEFP-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-(biphenyl-4-ylmethyl)piperidine-3,5-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 15.129814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9224062
• LogD (pH = 7.4): 0.5880503
• Log P: 2.3519359
• 摩尔折射率: 94.4819 cm^3
• 极化性: 38.111816 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.24
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5