4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 432149
• 分子式: C23H22F3N3
• 平均质量: 397.4360896
• 单一同位素质量: 397.17658238
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C23H22F3N3/c1-15-27-12-19(16-7-9-18(24)10-8-16)23(28-15)17-4-3-11-29(13-17)14-20-21(25)5-2-6-22(20)26/h2,5-10,12,17H,3-4,11,13-14H2,1H3
• InChIKey: ICNQLBTWWKXESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2,6-difluorobenzyl)-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): 3.0591106
• LogD (pH = 7.4): 4.7377768
• Log P: 5.149283
• 摩尔折射率: 107.9085 cm^3
• 极化性: 41.567238 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: 4.79
• LOG S: -5.72
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4