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

• ChemBase编号: 378549
• 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(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H23F2N3/c1-16-26-13-21(17-8-10-20(24)11-9-17)23(27-16)19-6-4-12-28(15-19)14-18-5-2-3-7-22(18)25/h2-3,5,7-11,13,19H,4,6,12,14-15H2,1H3
• InChIKey: AJQUHCRQQZGNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylpyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylpyrimidine
• 别名: 4-[1-(2-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): 2.2227018
• LogD (pH = 7.4): 4.01346
• Log P: 5.002312
• 摩尔折射率: 107.6921 cm^3
• 极化性: 41.908764 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: -5.43
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4