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

• ChemBase编号: 444912
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC(C)(C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)CC(C)(C)C
• InChI: InChI=1S/C20H35N3O2/c1-20(2,3)13-18(24)22-11-8-17(9-12-22)23-10-4-5-15(14-23)19(25)21-16-6-7-16/h15-17H,4-14H2,1-3H3,(H,21,25)
• InChIKey: ZUDCRQOHSRYLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3,3-dimethylbutanoyl)-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): -2.0835698
• LogD (pH = 7.4): -0.7577413
• Log P: 1.2873567
• 摩尔折射率: 100.12 cm^3
• 极化性: 39.32225 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: 0.89
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5