1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 545880
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H38N4O/c1-23(2,3)11-16-26-14-9-21(10-15-26)27-13-6-7-19(18-27)22(28)25-17-20-8-4-5-12-24-20/h4-5,8,12,19,21H,6-7,9-11,13-18H2,1-3H3,(H,25,28)
• InChIKey: QZIFCAPHPOFGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.363321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5453413
• LogD (pH = 7.4): -1.1955891
• Log P: 2.361965
• 摩尔折射率: 115.2168 cm^3
• 极化性: 45.392704 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7