1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 843199
• 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)NCC(C)C)CCC2)CC1)C1CC1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H33N3O2/c1-14(2)12-20-18(23)16-4-3-9-22(13-16)17-7-10-21(11-8-17)19(24)15-5-6-15/h14-17H,3-13H2,1-2H3,(H,20,23)
• InChIKey: BDCKBTBBIAXFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-isobutyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9002695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2752652
• LogD (pH = 7.4): -1.0021532
• Log P: 1.1137209
• 摩尔折射率: 95.8006 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4