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

• ChemBase编号: 407532
• 分子式: C23H21F4N3
• 平均质量: 415.4265528
• 单一同位素质量: 415.16716057
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)Cc1c(F)ccc(c1F)F)c1ccc(cc1)F
• InChI: InChI=1S/C23H21F4N3/c1-14-28-11-18(15-4-6-17(24)7-5-15)23(29-14)16-3-2-10-30(12-16)13-19-20(25)8-9-21(26)22(19)27/h4-9,11,16H,2-3,10,12-13H2,1H3
• InChIKey: DQZMTNIMCWXZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-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): 3.7126496
• LogD (pH = 7.4): 5.127843
• Log P: 5.2962537
• 摩尔折射率: 108.1249 cm^3
• 极化性: 41.268135 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: 4.87
• LOG S: -6.05
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4