2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 783625
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1nc(C)ccc1C(=O)N)NC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-14-2-5-18(19(22)27)20(23-14)26-12-8-17(9-13-26)25-10-6-15(7-11-25)21(28)24-16-3-4-16/h2,5,15-17H,3-4,6-13H2,1H3,(H2,22,27)(H,24,28)
• InChIKey: RVPKPVXWVFNRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 1'-[3-(aminocarbonyl)-6-methylpyridin-2-yl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2821515
• LogD (pH = 7.4): -1.4264061
• Log P: 0.4223
• 摩尔折射率: 110.0762 cm^3
• 极化性: 41.51189 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.4
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5