5-fluoro-3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 855924
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]c2c(c1C)cc(cc2)F)Cc1ccncc1
• InChI: InChI=1S/C22H25FN4O/c1-15-19-13-17(23)3-4-20(19)25-21(15)22(28)27(14-16-5-9-24-10-6-16)18-7-11-26(2)12-8-18/h3-6,9-10,13,18,25H,7-8,11-12,14H2,1-2H3
• InChIKey: QKXBMJBPVDKDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-fluoro-3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.54883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5060023
• LogD (pH = 7.4): 1.345476
• Log P: 2.4797316
• 摩尔折射率: 109.0582 cm^3
• 极化性: 42.164597 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4