4-benzyl-4-(hydroxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 326183
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1ccc(cc1)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1)OC)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-26-19-9-7-18(8-10-19)22-20(25)23-13-11-21(16-24,12-14-23)15-17-5-3-2-4-6-17/h2-10,24H,11-16H2,1H3,(H,22,25)
• InChIKey: WKNFRMDRPYYMFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9021254
• LogD (pH = 7.4): 2.9021254
• Log P: 2.9021254
• 摩尔折射率: 103.4907 cm^3
• 极化性: 39.316402 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4