N-cyclopropyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 619856
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1cc(cnc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cncc(c1)C)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c1-15-11-17(13-22-12-15)21(27)24-9-6-19(7-10-24)25-8-2-3-16(14-25)20(26)23-18-4-5-18/h11-13,16,18-19H,2-10,14H2,1H3,(H,23,26)
• InChIKey: VEVMOECEHWHGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methylpyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.576698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6659741
• LogD (pH = 7.4): -1.2933965
• Log P: 0.7051094
• 摩尔折射率: 105.4232 cm^3
• 极化性: 40.364033 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4