2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 393970
• 分子式: C16H16F3N3OS
• 平均质量: 355.3779496
• 单一同位素质量: 355.09661781
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3OS/c1-10-5-8-24-14(10)13(23)11-3-2-7-22(9-11)15-20-6-4-12(21-15)16(17,18)19/h4-6,8,11H,2-3,7,9H2,1H3
• InChIKey: LMLZDBOUPQDBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: (3-methyl-2-thienyl){1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.332449
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.50936
• LogD (pH = 7.4): 4.509818
• Log P: 4.5098243
• 摩尔折射率: 86.6747 cm^3
• 极化性: 31.28321 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4