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

• ChemBase编号: 674021
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H31N5O2/c1-22-21(28)18-5-2-10-23-19(18)25-12-8-17(9-13-25)26-11-3-4-15(14-26)20(27)24-16-6-7-16/h2,5,10,15-17H,3-4,6-9,11-14H2,1H3,(H,22,28)(H,24,27)
• InChIKey: MSMFJJDGRBLMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7856164
• LogD (pH = 7.4): -1.3482975
• Log P: 0.67051333
• 摩尔折射率: 110.2274 cm^3
• 极化性: 41.587086 Å^3
• 极化表面积: 77.57 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: 0.16
• LOG S: -3.46
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5