4-(hydroxymethyl)-N-phenyl-4-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 367960
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)Nc1ccccc1
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-17-21(12-11-18-7-3-1-4-8-18)13-15-23(16-14-21)20(25)22-19-9-5-2-6-10-19/h1-10,24H,11-17H2,(H,22,25)
• InChIKey: GRMRPXGPDQFXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-phenyl-4-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-phenyl-4-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-N-phenyl-4-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.41564
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5043652
• LogD (pH = 7.4): 3.504365
• Log P: 3.5043652
• 摩尔折射率: 101.6285 cm^3
• 极化性: 38.64894 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5