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

• ChemBase编号: 463393
• 分子式: C23H23F2N3
• 平均质量: 379.4456264
• 单一同位素质量: 379.18600419
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1cccc(c1)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H23F2N3/c1-16-26-13-22(18-7-9-20(24)10-8-18)23(27-16)19-5-3-11-28(15-19)14-17-4-2-6-21(25)12-17/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3
• InChIKey: NCLRZGJIQGFIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0896587
• LogD (pH = 7.4): 3.868918
• Log P: 5.002312
• 摩尔折射率: 107.6921 cm^3
• 极化性: 41.908897 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.6
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4