7-fluoro-N-(2-methoxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 673193
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cccc2F)C1CCN(CC1)C
• InChI: InChI=1S/C19H26FN3O2/c1-13-15-5-4-6-16(20)18(15)21-17(13)19(24)23(11-12-25-3)14-7-9-22(2)10-8-14/h4-6,14,21H,7-12H2,1-3H3
• InChIKey: CAKGIOCQAZTYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-(2-methoxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.824543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9619084
• LogD (pH = 7.4): 0.7866353
• Log P: 1.9259553
• 摩尔折射率: 97.646 cm^3
• 极化性: 37.85509 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.11
• LOG S: -2.68
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5