(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethyl-N-(propan-2-yl)piperidine-1-sulfonamide

• ChemBase编号: 783955
• 分子式: C13H28N2O4S
• 平均质量: 308.43742
• 单一同位素质量: 308.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)N(C(C)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C13H28N2O4S/c1-11(2)14(4)20(17,18)15-8-6-13(16,7-9-19-5)12(3)10-15/h11-12,16H,6-10H2,1-5H3/t12-,13-/m1/s1
• InChIKey: KLPAJYSVIBYPTA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethyl-N-(propan-2-yl)piperidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-4-hydroxy-N-isopropyl-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• 别名: (3R*,4R*)-4-hydroxy-N-isopropyl-4-(2-methoxyethyl)-N,3-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 14.400586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58908147
• LogD (pH = 7.4): -0.58908063
• Log P: -0.5890806
• 摩尔折射率: 79.535 cm^3
• 极化性: 32.140503 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4