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

• ChemBase编号: 314892
• 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)C(CC)CC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)CC
• InChI: InChI=1S/C20H35N3O2/c1-3-15(4-2)20(25)22-12-9-18(10-13-22)23-11-5-6-16(14-23)19(24)21-17-7-8-17/h15-18H,3-14H2,1-2H3,(H,21,24)
• InChIKey: KJVQFSQOUYJSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-ethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-ethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-ethylbutanoyl)-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): -1.6830812
• LogD (pH = 7.4): -0.35725245
• Log P: 1.6878455
• 摩尔折射率: 100.2718 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4