(3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide

• ChemBase编号: 474954
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-18(2)23(21,22)19-10-9-16(17(20)12-19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,20H,9-10,12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CSXWQIQECOIYQQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• 别名: (3S*,4S*)-3-hydroxy-N,N-dimethyl-4-(2-naphthyl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.428457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1671151
• LogD (pH = 7.4): 1.1671164
• Log P: 1.1671164
• 摩尔折射率: 90.9487 cm^3
• 极化性: 37.443478 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1