4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol

• ChemBase编号: 466070
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H23NO3/c1-15-5-2-3-8-18(15)16-6-4-7-17(13-16)19(23)21-11-9-20(24,14-22)10-12-21/h2-8,13,22,24H,9-12,14H2,1H3
• InChIKey: ZBFAQZMSKMEZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2'-methylbiphenyl-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9836111
• LogD (pH = 7.4): 1.9836111
• Log P: 1.9836113
• 摩尔折射率: 95.0134 cm^3
• 极化性: 37.437958 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.94
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3