5-(3-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 333437
• 分子式: C21H19F4N3S
• 平均质量: 421.4542728
• 单一同位素质量: 421.1235815
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2sccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccs1)C(F)(F)F
• InChI: InChI=1S/C21H19F4N3S/c22-16-4-1-3-15(11-16)18-12-26-20(21(23,24)25)27-19(18)14-6-8-28(9-7-14)13-17-5-2-10-29-17/h1-5,10-12,14H,6-9,13H2
• InChIKey: IPUGNVMLARTFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-(3-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 5-(3-fluorophenyl)-4-[1-(2-thienylmethyl)-4-piperidinyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 4.185088
• Log P: 5.6852083
• 摩尔折射率: 105.5298 cm^3
• 极化性: 40.179882 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4887173

Provided by Chembridge

• Log P: 4.45
• LOG S: -6.11
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0