2-(methylsulfanyl)-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 576742
• 分子式: C22H28F3N5S
• 平均质量: 451.5514296
• 单一同位素质量: 451.20175158
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cnc(nc4)SC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5S/c1-31-21-26-13-17(14-27-21)15-28-7-3-6-20(16-28)30-10-8-29(9-11-30)19-5-2-4-18(12-19)22(23,24)25/h2,4-5,12-14,20H,3,6-11,15-16H2,1H3
• InChIKey: LVUZPZDVMXWDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]pyrimidine
• 别名: 2-(methylthio)-5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6317025
• LogD (pH = 7.4): 3.4252653
• Log P: 4.3984327
• 摩尔折射率: 121.7225 cm^3
• 极化性: 45.166462 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.53
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4