4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 512687
• 分子式: C16H24N2O3S2
• 平均质量: 356.50336
• 单一同位素质量: 356.12283464
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O3S2/c1-13-5-2-3-6-15(13)22-14-8-10-18(11-9-14)16(19)7-4-12-23(17,20)21/h2-3,5-6,14H,4,7-12H2,1H3,(H2,17,20,21)
• InChIKey: JLKFQTQMLAOUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{4-[(2-methylphenyl)thio]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0049711
• LogD (pH = 7.4): 1.0049523
• Log P: 1.0049715
• 摩尔折射率: 94.7648 cm^3
• 极化性: 37.518444 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.48
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6