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

• ChemBase编号: 527994
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C(CC(C)C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CC(CC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C)C
• InChI: InChI=1S/C23H38N4O/c1-18(2)15-19(3)26-13-8-22(9-14-26)27-11-6-21(7-12-27)23(28)25-17-20-5-4-10-24-16-20/h4-5,10,16,18-19,21-22H,6-9,11-15,17H2,1-3H3,(H,25,28)
• InChIKey: MJUMLCITDIZVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5370593
• LogD (pH = 7.4): -1.1284474
• Log P: 2.2411134
• 摩尔折射率: 115.8367 cm^3
• 极化性: 45.39184 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: 1.77
• LOG S: -2.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6