N,4-dibenzyl-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 531309
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)NCc1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-17-21(15-18-7-3-1-4-8-18)11-13-23(14-12-21)20(25)22-16-19-9-5-2-6-10-19/h1-10,24H,11-17H2,(H,22,25)
• InChIKey: MAHHYGDOTMTSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dibenzyl-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N,4-dibenzyl-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N,4-dibenzyl-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9051075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7667012
• LogD (pH = 7.4): 2.7667012
• Log P: 2.7667012
• 摩尔折射率: 100.0817 cm^3
• 极化性: 38.658268 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: 2.94
• LOG S: -4.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5