(3R,4R)-4-(hydroxymethyl)-1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-ol

• ChemBase编号: 823759
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C20H23NO4/c1-25-19-5-3-2-4-17(19)14-6-8-15(9-7-14)20(24)21-11-10-16(13-22)18(23)12-21/h2-9,16,18,22-23H,10-13H2,1H3/t16-,18+/m1/s1
• InChIKey: VZNNCPXIIGCYEC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[4-(2-methoxyphenyl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2'-methoxy-4-biphenylyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5061057
• LogD (pH = 7.4): 1.5061058
• Log P: 1.5061058
• 摩尔折射率: 96.3342 cm^3
• 极化性: 38.18245 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4