N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 391845
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CCCC1)CCC(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: O=C(NC(c1cccc(n1)C)C1CC1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H25N3O2/c1-13-5-4-6-15(19-13)18(14-8-9-14)20-16(22)10-12-21-11-3-2-7-17(21)23/h4-6,14,18H,2-3,7-12H2,1H3,(H,20,22)
• InChIKey: QLTHKYISQOSWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.553937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.862782
• LogD (pH = 7.4): 0.93158734
• Log P: 0.93254125
• 摩尔折射率: 87.4708 cm^3
• 极化性: 34.253826 Å^3
• 极化表面积: 62.3 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: 0.68
• LOG S: -0.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6