N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 762588
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N1CCC(CC1)(O)CO)Nc1ccc(c2cc(Cl)ccc2)cc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-16-3-1-2-15(12-16)14-4-6-17(7-5-14)21-18(24)22-10-8-19(25,13-23)9-11-22/h1-7,12,23,25H,8-11,13H2,(H,21,24)
• InChIKey: ADHZOXYPVCTRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-(3'-chlorobiphenyl-4-yl)-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.239313
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1277592
• LogD (pH = 7.4): 2.1277585
• Log P: 2.1277592
• 摩尔折射率: 99.2383 cm^3
• 极化性: 38.863544 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3