N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 478282
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-12-14-6-2-3-7-15(14)21-16(12)18(24)20-8-10-22-9-4-5-13(11-22)17(19)23/h2-3,6-7,13,21H,4-5,8-11H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: HWXCZTNUJFOZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.554831
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.661465
• LogD (pH = 7.4): 0.111955695
• Log P: 1.0204667
• 摩尔折射率: 94.1075 cm^3
• 极化性: 36.872818 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.64
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5