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

• ChemBase编号: 544348
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-2-5-20(26)24-12-8-19(9-13-24)25-11-4-7-18(16-25)21(27)23-15-17-6-3-10-22-14-17/h3,6,10,14,18-19H,2,4-5,7-9,11-13,15-16H2,1H3,(H,23,27)
• InChIKey: MGGKEKKZBADZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-butanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-butyryl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7087204
• LogD (pH = 7.4): -1.3591509
• Log P: 0.74152666
• 摩尔折射率: 106.3408 cm^3
• 极化性: 41.37728 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