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

• ChemBase编号: 789898
• 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)NC(C)(C)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC(C)(C)C
• InChI: InChI=1S/C19H33N3O2/c1-19(2,3)20-17(23)15-5-4-10-22(13-15)16-8-11-21(12-9-16)18(24)14-6-7-14/h14-16H,4-13H2,1-3H3,(H,20,23)
• InChIKey: WIDUEXHUYQKAAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.71032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.429293
• LogD (pH = 7.4): -1.057987
• Log P: 0.92337734
• 摩尔折射率: 95.862 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4