4-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 594523
• 分子式: C20H17ClF3N3O2S2
• 平均质量: 487.9460896
• 单一同位素质量: 487.04028114
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(c2c(c3cc(C(F)(F)F)ccc3)cncn2)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCC(CC1)c1ncncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N3O2S2/c21-17-4-5-18(30-17)31(28,29)27-8-6-13(7-9-27)19-16(11-25-12-26-19)14-2-1-3-15(10-14)20(22,23)24/h1-5,10-13H,6-9H2
• InChIKey: PLRMOJWSDASBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}-5-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-{1-[(5-chloro-2-thienyl)sulfonyl]-4-piperidinyl}-5-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.74573
• LogD (pH = 7.4): 4.745743
• Log P: 4.7457433
• 摩尔折射率: 112.4016 cm^3
• 极化性: 44.584007 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -6.62
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3