N-cyclopropyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 713731
• 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)NC3CC3)CCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C)NC1CC1
• InChI: InChI=1S/C19H33N3O2/c1-19(2,3)18(24)21-11-8-16(9-12-21)22-10-4-5-14(13-22)17(23)20-15-6-7-15/h14-16H,4-13H2,1-3H3,(H,20,23)
• InChIKey: ILXHWCQDVMYROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,2-dimethylpropanoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0162044
• LogD (pH = 7.4): -0.6903754
• Log P: 1.3547225
• 摩尔折射率: 95.5708 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: 0.27
• LOG S: -2.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4