4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 537498
• 分子式: C25H27ClFN3O2
• 平均质量: 455.9521832
• 单一同位素质量: 455.17758302
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2c(c(c(cc2)OC)OC)Cl)CCC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C25H27ClFN3O2/c1-16-28-13-21(17-6-9-20(27)10-7-17)24(29-16)19-5-4-12-30(15-19)14-18-8-11-22(31-2)25(32-3)23(18)26/h6-11,13,19H,4-5,12,14-15H2,1-3H3
• InChIKey: XPDXPQZGZLAYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2-chloro-3,4-dimethoxybenzyl)-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): 2.662587
• LogD (pH = 7.4): 4.4187818
• Log P: 5.0273614
• 摩尔折射率: 125.2069 cm^3
• 极化性: 49.185326 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.37
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4