7,8-dimethyl-2-(pyrimidin-5-yl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 723146
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: c1(C(=O)N2CCC(C(F)(F)F)CC2)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O/c1-13-3-4-17-18(21(30)29-7-5-16(6-8-29)22(23,24)25)9-19(28-20(17)14(13)2)15-10-26-12-27-11-15/h3-4,9-12,16H,5-8H2,1-2H3
• InChIKey: ZAWUCXPQHVDHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(pyrimidin-5-yl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7,8-dimethyl-2-(pyrimidin-5-yl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]quinoline
• 别名: 7,8-dimethyl-2-pyrimidin-5-yl-4-{[4-(trifluoromethyl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9799001
• LogD (pH = 7.4): 3.9799795
• Log P: 3.9799805
• 摩尔折射率: 107.9105 cm^3
• 极化性: 41.892303 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.52
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2