1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 358278
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-2-6-20(26)24-13-9-19(10-14-24)25-12-5-7-17(16-25)21(27)23-15-18-8-3-4-11-22-18/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,23,27)
• InChIKey: ZOMZFKFHPOVMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-butyryl-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): -2.569721
• LogD (pH = 7.4): -1.2550044
• Log P: 0.8229986
• 摩尔折射率: 105.8186 cm^3
• 极化性: 41.378124 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6