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

• ChemBase编号: 728484
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H24FN3O/c1-12-15-10-14(19)5-6-16(15)21-17(12)18(23)20-8-7-13-4-3-9-22(2)11-13/h5-6,10,13,21H,3-4,7-9,11H2,1-2H3,(H,20,23)
• InChIKey: DAYKPDYHVGDZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.601343
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7041578
• LogD (pH = 7.4): 0.6531596
• Log P: 2.6544242
• 摩尔折射率: 91.1248 cm^3
• 极化性: 35.312775 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.62
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4