N-ethyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 669497
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(=O)N(CC)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H32N4O/c1-3-22(2)20(25)18-5-4-12-24(16-18)19-8-13-23(14-9-19)15-17-6-10-21-11-7-17/h6-7,10-11,18-19H,3-5,8-9,12-16H2,1-2H3
• InChIKey: YWAGNIBSMIMAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-methyl-1'-(pyridin-4-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): -3.7376034
• LogD (pH = 7.4): -1.8149623
• Log P: 0.95001185
• 摩尔折射率: 102.487 cm^3
• 极化性: 39.85904 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.23
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5