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

• ChemBase编号: 326160
• 分子式: C25H25F4N3O2
• 平均质量: 475.4785128
• 单一同位素质量: 475.18828994
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2cc(cc(c2)OC)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nc(ncc2c2cccc(c2)F)C(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C25H25F4N3O2/c1-33-20-10-16(11-21(13-20)34-2)15-32-8-6-17(7-9-32)23-22(18-4-3-5-19(26)12-18)14-30-24(31-23)25(27,28)29/h3-5,10-14,17H,6-9,15H2,1-2H3
• InChIKey: ZAVZIEIEEHOZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6602225
• LogD (pH = 7.4): 4.4519477
• Log P: 5.3819427
• 摩尔折射率: 121.5663 cm^3
• 极化性: 46.53774 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: 4.81
• LOG S: -5.95
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4