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

• ChemBase编号: 488855
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc(c(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O/c1-17-13-19(6-11-24(17)30-3)15-29-12-4-5-21(16-29)25-23(14-27-18(2)28-25)20-7-9-22(26)10-8-20/h6-11,13-14,21H,4-5,12,15-16H2,1-3H3
• InChIKey: UXQUHPIPTQUGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-methylpyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-2-methylpyrimidine
• 别名: 5-(4-fluorophenyl)-4-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9257964
• LogD (pH = 7.4): 3.602682
• Log P: 5.1590643
• 摩尔折射率: 118.9801 cm^3
• 极化性: 46.56059 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.76
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4