4-benzyl-4-(hydroxymethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 650412
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccccc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O2/c29-20-26(19-21-9-3-1-4-10-21)15-17-28(18-16-26)25(30)27-24-14-8-7-13-23(24)22-11-5-2-6-12-22/h1-14,29H,15-20H2,(H,27,30)
• InChIKey: BOYCKEBDQKAUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-4-(hydroxymethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-benzyl-4-(hydroxymethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: 4-benzyl-N-2-biphenylyl-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.781498
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7070217
• LogD (pH = 7.4): 4.7070203
• Log P: 4.707022
• 摩尔折射率: 122.1637 cm^3
• 极化性: 47.813534 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: 4.21
• LOG S: -5.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5