N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 452986
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C19H25FN4O2/c1-12-15-10-14(20)5-6-16(15)23(2)17(12)19(26)22-7-9-24-8-3-4-13(11-24)18(21)25/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H2,21,25)(H,22,26)
• InChIKey: CJNKFUDMTAIJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-5-fluoro-1,3-dimethylindole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.927766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2942263
• LogD (pH = 7.4): 0.4792225
• Log P: 1.3868448
• 摩尔折射率: 99.2206 cm^3
• 极化性: 38.29472 Å^3
• 极化表面积: 80.36 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: 2
• Log P: 0.37
• LOG S: -2.14
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5