N-benzyl-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 447056
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O/c1-21-13-10-19(11-14-21)23-12-6-9-18(16-23)20(24)22(2)15-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3
• InChIKey: DNYUGMXOMMZCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-N,1'-dimethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3333614
• LogD (pH = 7.4): -1.1749227
• Log P: 1.8108764
• 摩尔折射率: 99.8953 cm^3
• 极化性: 38.93027 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4