6-[1-(4-chlorobenzenesulfonyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 473286
• 分子式: C16H18ClN3O3S
• 平均质量: 367.85042
• 单一同位素质量: 367.07574013
• SMILES: S(=O)(=O)(N1CC(c2nc([nH]c(=O)c2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H18ClN3O3S/c1-11-18-15(9-16(21)19-11)12-3-2-8-20(10-12)24(22,23)14-6-4-13(17)5-7-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19,21)
• InChIKey: VSHJYPKLEDHLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorobenzenesulfonyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(4-chlorobenzenesulfonyl)piperidin-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(4-chlorophenyl)sulfonyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.28618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3055824
• LogD (pH = 7.4): 1.3006836
• Log P: 1.3056483
• 摩尔折射率: 93.4165 cm^3
• 极化性: 36.199524 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2