2-(4,4-difluoropiperidine-1-carbonyl)-1,7-dimethyl-1H-indole

• ChemBase编号: 382938
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N2O/c1-11-4-3-5-12-10-13(19(2)14(11)12)15(21)20-8-6-16(17,18)7-9-20/h3-5,10H,6-9H2,1-2H3
• InChIKey: GHOQREWAOVGOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-difluoropiperidine-1-carbonyl)-1,7-dimethyl-1H-indole
• IUPAC传统名: 2-(4,4-difluoropiperidine-1-carbonyl)-1,7-dimethylindole
• 别名: 2-[(4,4-difluoro-1-piperidinyl)carbonyl]-1,7-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0968227
• LogD (pH = 7.4): 3.0968227
• Log P: 3.0968227
• 摩尔折射率: 77.4343 cm^3
• 极化性: 29.769556 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.43
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 1