3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 623868
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C27H30FN3O3/c1-18-29-16-23(20-8-10-22(28)11-9-20)27(30-18)21-5-4-14-31(17-21)26(32)13-7-19-6-12-24(33-2)25(15-19)34-3/h6,8-12,15-16,21H,4-5,7,13-14,17H2,1-3H3
• InChIKey: MSUCBQZILLULAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.276637
• LogD (pH = 7.4): 4.2767644
• Log P: 4.276766
• 摩尔折射率: 129.3836 cm^3
• 极化性: 50.739902 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -6.02
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5