4-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 674371
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S(=O)(=O)(c1ccc(CCN2C(=O)CCC(C2)(CCC=C(C)C)C)cc1)N
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C20H30N2O3S/c1-16(2)5-4-12-20(3)13-10-19(23)22(15-20)14-11-17-6-8-18(9-7-17)26(21,24)25/h5-9H,4,10-15H2,1-3H3,(H2,21,24,25)
• InChIKey: CXWZPTFVQYJGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}benzenesulfonamide
• 别名: 4-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.22381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.110481
• LogD (pH = 7.4): 3.1099117
• Log P: 3.1104884
• 摩尔折射率: 105.9534 cm^3
• 极化性: 41.61697 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.49
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7