4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 484353
• 分子式: C25H25ClF3N3O2
• 平均质量: 491.9331096
• 单一同位素质量: 491.1587394
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3c(c(c(cc3)OC)OC)Cl)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(CC1)c1ncncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H25ClF3N3O2/c1-33-21-7-6-18(22(26)24(21)34-2)14-32-10-8-16(9-11-32)23-20(13-30-15-31-23)17-4-3-5-19(12-17)25(27,28)29/h3-7,12-13,15-16H,8-11,14H2,1-2H3
• InChIKey: RIICFGWPSQSSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-[1-(2-chloro-3,4-dimethoxybenzyl)-4-piperidinyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0735037
• LogD (pH = 7.4): 4.7636003
• Log P: 5.205981
• 摩尔折射率: 126.4938 cm^3
• 极化性: 48.741158 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.63
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4