4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 560215
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(c3nc(ncc3)C)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H20N4O3S/c1-12-19-9-6-16(20-12)13-7-10-21(11-8-13)17(22)14-2-4-15(5-3-14)25(18,23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H2,18,23,24)
• InChIKey: WFDLEBCVYOCLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.944018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89240146
• LogD (pH = 7.4): 0.89158434
• Log P: 0.8927205
• 摩尔折射率: 94.7641 cm^3
• 极化性: 36.525627 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.52
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 3