2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 720303
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H23FN4O2/c1-13-16(15-6-3-7-17(22)19(15)24-13)11-18(27)26-9-4-5-14(12-26)20(28)21-23-8-10-25(21)2/h3,6-8,10,14,24H,4-5,9,11-12H2,1-2H3
• InChIKey: FOJQTTOTASHHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 14.551608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1422458
• LogD (pH = 7.4): 2.1582286
• Log P: 2.158437
• 摩尔折射率: 104.8075 cm^3
• 极化性: 40.400043 Å^3
• 极化表面积: 70.99 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: 1.86
• LOG S: -3.58
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4