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

• ChemBase编号: 761282
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H23FN4O/c1-13-16(15-6-3-7-17(21)19(15)23-13)11-18(26)25-9-4-5-14(12-25)20-22-8-10-24(20)2/h3,6-8,10,14,23H,4-5,9,11-12H2,1-2H3
• InChIKey: DBSXCHOECVWROY-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-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6639252
• LogD (pH = 7.4): 2.3155246
• Log P: 2.3463092
• 摩尔折射率: 99.3682 cm^3
• 极化性: 38.48344 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3