4-(4-{4-[5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine

• ChemBase编号: 675436
• 分子式: C27H27F3N4O2
• 平均质量: 496.5240896
• 单一同位素质量: 496.20861078
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N4O2/c28-27(29,30)26-31-18-23(19-4-2-1-3-5-19)24(32-26)20-10-12-34(13-11-20)25(35)21-6-8-22(9-7-21)33-14-16-36-17-15-33/h1-9,18,20H,10-17H2
• InChIKey: IYMQPTYOOVRCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(4-{4-[5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• 别名: 4-[4-({4-[5-phenyl-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.853817
• LogD (pH = 7.4): 4.8538184
• Log P: 4.8538184
• 摩尔折射率: 132.2557 cm^3
• 极化性: 49.82479 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4