5-fluoro-1,3-dimethyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 823959
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23FN4O/c1-13-16-11-15(21)6-7-17(16)24(3)18(13)20(26)25-9-4-5-14(12-25)19-22-8-10-23(19)2/h6-8,10-11,14H,4-5,9,12H2,1-3H3
• InChIKey: ITJWWSBJCWPXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1412992
• LogD (pH = 7.4): 2.7928967
• Log P: 2.823681
• 摩尔折射率: 99.9825 cm^3
• 极化性: 38.19331 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.79
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2