5-(3-methoxyphenyl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 402877
• 分子式: C21H19F3N4O2S
• 平均质量: 448.4613696
• 单一同位素质量: 448.11808153
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2scnc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1cncs1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O2S/c1-30-15-4-2-3-14(9-15)16-10-26-20(21(22,23)24)27-18(16)13-5-7-28(8-6-13)19(29)17-11-25-12-31-17/h2-4,9-13H,5-8H2,1H3
• InChIKey: YTMZPPJAZIXTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-(3-methoxyphenyl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 5-(3-methoxyphenyl)-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4758196
• LogD (pH = 7.4): 3.4758306
• Log P: 3.4758308
• 摩尔折射率: 110.2083 cm^3
• 极化性: 41.804615 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -5.38
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3