7-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-dimethyl-1H-indole

• ChemBase编号: 671515
• 分子式: C16H20F2N2
• 平均质量: 278.3402064
• 单一同位素质量: 278.15945509
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(CC1)(F)F
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20F2N2/c1-11-12(2)19-15-13(4-3-5-14(11)15)10-20-8-6-16(17,18)7-9-20/h3-5,19H,6-10H2,1-2H3
• InChIKey: NQCMAUUTMFYQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-dimethyl-1H-indole
• 别名: 7-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.9164802
• LogD (pH = 7.4): 2.6668282
• Log P: 3.7961113
• 摩尔折射率: 77.4807 cm^3
• 极化性: 30.261204 Å^3
• 极化表面积: 19.03 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: 1
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.29
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 2