N-butyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 457284
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C1(C(=O)N(CCCC)C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H35N3O2/c1-3-4-11-21(2)19(24)17-6-5-12-23(15-17)18-9-13-22(14-10-18)20(25)16-7-8-16/h16-18H,3-15H2,1-2H3
• InChIKey: ILZKQMANKVTCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1'-(cyclopropylcarbonyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9799075
• LogD (pH = 7.4): -0.7329361
• Log P: 1.4169928
• 摩尔折射率: 100.8267 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.72
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4