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

• ChemBase编号: 854359
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCC)CCC2)CC1)C1CC1
• Canonical SMILES: CCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H33N3O2/c1-2-3-10-20-18(23)16-5-4-11-22(14-16)17-8-12-21(13-9-17)19(24)15-6-7-15/h15-17H,2-14H2,1H3,(H,20,23)
• InChIKey: WTQMZXRJGOUFJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.910151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1956694
• LogD (pH = 7.4): -0.9225574
• Log P: 1.1933167
• 摩尔折射率: 95.93 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.49
• LOG S: -2.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4