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

• ChemBase编号: 439945
• 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(cc(c(c2)OC)OC)Cl)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)c(cc1OC)Cl
• InChI: InChI=1S/C25H27ClFN3O2/c1-16-28-13-21(17-6-8-20(27)9-7-17)25(29-16)18-5-4-10-30(14-18)15-19-11-23(31-2)24(32-3)12-22(19)26/h6-9,11-13,18H,4-5,10,14-15H2,1-3H3
• InChIKey: WVGDRLSCUGCVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2-chloro-4,5-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): 2.6722136
• LogD (pH = 7.4): 4.426442
• Log P: 5.0273614
• 摩尔折射率: 125.2069 cm^3
• 极化性: 49.159107 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: 4.95
• LOG S: -5.44
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4