4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 581040
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H26N2O4S/c1-17(21)9-10-19(16(20)8-5-11-24(18,22)23)13-15(17)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-13H2,1H3,(H2,18,22,23)/t15-,17+/m0/s1
• InChIKey: UWYZZKWRKFTBHA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08266159
• LogD (pH = 7.4): -0.08268034
• Log P: -0.08266107
• 摩尔折射率: 92.8202 cm^3
• 极化性: 37.02455 Å^3
• 极化表面积: 100.7 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: 2
• Log P: 0.84
• LOG S: -2.5
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 6