4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 315353
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H28N2O5S/c1-13-10-16(11-14(2)19(13)26-3)18(23)15-6-4-8-21(12-15)17(22)7-5-9-27(20,24)25/h10-11,15H,4-9,12H2,1-3H3,(H2,20,24,25)
• InChIKey: DOKBNZUFUIPXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1134347
• LogD (pH = 7.4): 1.1134158
• Log P: 1.1134351
• 摩尔折射率: 103.9359 cm^3
• 极化性: 40.688576 Å^3
• 极化表面积: 106.77 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.52
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 7