1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4,4-difluoropiperidine

• ChemBase编号: 786364
• 分子式: C19H17ClF2N4O
• 平均质量: 390.8142864
• 单一同位素质量: 390.1058953
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCC(CC1)(F)F)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCC(CC1)(F)F
• InChI: InChI=1S/C19H17ClF2N4O/c1-25-16(13-4-2-3-5-14(13)20)24-15-10-12(11-23-17(15)25)18(27)26-8-6-19(21,22)7-9-26/h2-5,10-11H,6-9H2,1H3
• InChIKey: ILPKXTYLEYWVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-4,4-difluoropiperidine
• IUPAC传统名: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-4,4-difluoropiperidine
• 别名: 2-(2-chlorophenyl)-6-[(4,4-difluoropiperidin-1-yl)carbonyl]-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6294434
• LogD (pH = 7.4): 3.6295004
• Log P: 3.629501
• 摩尔折射率: 108.0417 cm^3
• 极化性: 37.773273 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2