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

• ChemBase编号: 789904
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C20H23NO4/c1-25-18-5-3-2-4-17(18)15-6-8-16(9-7-15)19(23)21-12-10-20(24,14-22)11-13-21/h2-9,22,24H,10-14H2,1H3
• InChIKey: KPSWODOCNYHQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(2-methoxyphenyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(2-methoxyphenyl)benzoyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2'-methoxybiphenyl-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3125185
• LogD (pH = 7.4): 1.3125185
• Log P: 1.3125186
• 摩尔折射率: 96.4354 cm^3
• 极化性: 38.182465 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: 0.7
• LOG S: -2.29
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4