5-fluoro-1-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 550523
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25FN4O/c1-14(2)26-10-8-23-20(26)15-5-4-9-25(13-15)21(27)19-12-16-11-17(22)6-7-18(16)24(19)3/h6-8,10-12,14-15H,4-5,9,13H2,1-3H3
• InChIKey: JNUXSKKZVNLJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-fluoro-2-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1-methylindole
• 别名: 5-fluoro-2-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.428563
• LogD (pH = 7.4): 3.0562325
• Log P: 3.0836427
• 摩尔折射率: 104.1087 cm^3
• 极化性: 40.109932 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3