2-cyclopropyl-4-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 361487
• 分子式: C29H27FN4O
• 平均质量: 466.5492832
• 单一同位素质量: 466.21688972
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1cc(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C29H27FN4O/c1-18-31-16-25(19-10-12-22(30)13-11-19)28(32-18)21-5-4-14-34(17-21)29(35)24-15-27(20-8-9-20)33-26-7-3-2-6-23(24)26/h2-3,6-7,10-13,15-16,20-21H,4-5,8-9,14,17H2,1H3
• InChIKey: FGOSCXHZZGOVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-cyclopropyl-4-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• 别名: 2-cyclopropyl-4-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.240706
• LogD (pH = 7.4): 5.242327
• Log P: 5.2423477
• 摩尔折射率: 133.7168 cm^3
• 极化性: 53.163837 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -7.95
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4