5-methanesulfonyl-2-methyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 602583
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)C(=O)c1sccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O3S2/c1-11-6-8-24-16(11)15(21)13-5-4-7-20(10-13)17-14(25(3,22)23)9-18-12(2)19-17/h6,8-9,13H,4-5,7,10H2,1-3H3
• InChIKey: BHRLNCUVCWZFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: {1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperidin-3-yl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.349194
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4859583
• LogD (pH = 7.4): 2.4864264
• Log P: 2.4864323
• 摩尔折射率: 100.0685 cm^3
• 极化性: 37.888245 Å^3
• 极化表面积: 80.23 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: 1.06
• LOG S: -2.87
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4