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

• ChemBase编号: 386162
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCCC1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H40N4O/c1-27(23-10-4-2-3-5-11-23)25(30)22-9-7-15-29(20-22)24-12-16-28(17-13-24)19-21-8-6-14-26-18-21/h6,8,14,18,22-24H,2-5,7,9-13,15-17,19-20H2,1H3
• InChIKey: ROHNCMGJKZNKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cycloheptyl-N-methyl-1'-(pyridin-3-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): -1.7642286
• LogD (pH = 7.4): 0.16242978
• Log P: 2.837043
• 摩尔折射率: 123.3536 cm^3
• 极化性: 48.346775 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: 3.05
• LOG S: -3.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5