N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 499065
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C18H23FN4O2/c1-11-13-5-2-6-14(19)16(13)22-15(11)18(25)21-7-9-23-8-3-4-12(10-23)17(20)24/h2,5-6,12,22H,3-4,7-10H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: GFRDXURJOHGYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-3-methyl-1H-indole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-7-fluoro-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8709
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5277512
• LogD (pH = 7.4): 0.24533315
• Log P: 1.1631687
• 摩尔折射率: 94.3239 cm^3
• 极化性: 36.542637 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: 1.28
• LOG S: -2.82
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5