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

• ChemBase编号: 344398
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C25H28FN3O2/c1-17-27-14-24(19-6-8-21(26)9-7-19)25(28-17)20-5-4-10-29(16-20)15-18-11-22(30-2)13-23(12-18)31-3/h6-9,11-14,20H,4-5,10,15-16H2,1-3H3
• InChIKey: QGIOFLKVJGGYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(3,5-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): 1.516617
• LogD (pH = 7.4): 3.2907624
• Log P: 4.4631734
• 摩尔折射率: 120.4021 cm^3
• 极化性: 47.29796 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.0
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4