4-(4-acetyl-4-phenylpiperidin-1-yl)-4-oxobutane-1-sulfonamide

• ChemBase编号: 848340
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H24N2O4S/c1-14(20)17(15-6-3-2-4-7-15)9-11-19(12-10-17)16(21)8-5-13-24(18,22)23/h2-4,6-7H,5,8-13H2,1H3,(H2,18,22,23)
• InChIKey: BDTBSIMMIHSYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-4-phenylpiperidin-1-yl)-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-(4-acetyl-4-phenylpiperidin-1-yl)-4-oxobutane-1-sulfonamide
• 别名: 4-(4-acetyl-4-phenyl-1-piperidinyl)-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3535605
• LogD (pH = 7.4): 0.35354167
• Log P: 0.35356092
• 摩尔折射率: 91.8743 cm^3
• 极化性: 36.480206 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.34
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6