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

• ChemBase编号: 534045
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCC(C)C)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)8-9-22(28)26-14-10-21(11-15-26)27-13-5-6-19(17-27)23(29)25-16-20-7-3-4-12-24-20/h3-4,7,12,18-19,21H,5-6,8-11,13-17H2,1-2H3,(H,25,29)
• InChIKey: HMCLJTOSWRRGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8381336
• LogD (pH = 7.4): -0.5234166
• Log P: 1.5545863
• 摩尔折射率: 114.9682 cm^3
• 极化性: 45.060665 Å^3
• 极化表面积: 65.54 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: 1.83
• LOG S: -2.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7