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

• ChemBase编号: 553561
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCN(CC1)S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C17H20ClN3O3S/c1-11-4-3-5-14(18)17(11)25(23,24)21-8-6-13(7-9-21)15-10-16(22)20-12(2)19-15/h3-5,10,13H,6-9H2,1-2H3,(H,19,20,22)
• InChIKey: NYCYRTOWXXGKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7774464
• LogD (pH = 7.4): 1.7725543
• Log P: 1.777513
• 摩尔折射率: 98.5565 cm^3
• 极化性: 37.97965 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: 1.92
• LOG S: -3.62
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2