5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 328275
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)19-22-12-18(14(3)23-19)20(25)24-9-7-16(8-10-24)26-17-6-4-5-15(21)11-17/h4-6,11-13,16H,7-10H2,1-3H3
• InChIKey: JHPGCSMXRNOSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-isopropyl-4-methylpyrimidine
• 别名: 5-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2-isopropyl-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9687245
• LogD (pH = 7.4): 2.9688368
• Log P: 2.9688382
• 摩尔折射率: 98.212 cm^3
• 极化性: 37.017933 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4