4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 541071
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1cc(c(cc1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-8-9-20(14-18(17)2)23-21(26)24-12-10-22(16-25,11-13-24)15-19-6-4-3-5-7-19/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: RCLUNRPJUWWUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.782372
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0866394
• LogD (pH = 7.4): 4.0866394
• Log P: 4.0866394
• 摩尔折射率: 107.1099 cm^3
• 极化性: 40.335194 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4