N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 777107
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1ncccc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C19H30N4O/c1-21-12-8-18(9-13-21)23-11-5-6-16(14-23)19(24)22(2)15-17-7-3-4-10-20-17/h3-4,7,10,16,18H,5-6,8-9,11-15H2,1-2H3
• InChIKey: DKHIXUVOJLRIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4776297
• LogD (pH = 7.4): -2.2657068
• Log P: 0.6746758
• 摩尔折射率: 97.2162 cm^3
• 极化性: 38.016415 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -0.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4