5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 671462
• 分子式: C23H22F3N3
• 平均质量: 397.4360896
• 单一同位素质量: 397.17658238
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H22F3N3/c1-15-4-6-16(7-5-15)18-11-27-14-28-23(18)17-3-2-10-29(12-17)13-19-20(24)8-9-21(25)22(19)26/h4-9,11,14,17H,2-3,10,12-13H2,1H3
• InChIKey: ZHRWVWSEADTYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 5-(4-methylphenyl)-4-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5307736
• LogD (pH = 7.4): 4.960254
• Log P: 5.1368647
• 摩尔折射率: 108.3253 cm^3
• 极化性: 41.565285 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: 4.71
• LOG S: -5.34
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4