3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 616900
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)ccc1)N
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N2O5S/c1-12-11-18(8-6-16(12,20)7-9-23-2)15(19)13-4-3-5-14(10-13)24(17,21)22/h3-5,10,12,20H,6-9,11H2,1-2H3,(H2,17,21,22)/t12-,16-/m1/s1
• InChIKey: LDBSVYJXZZSKHR-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzenesulfonamide
• 别名: 3-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3886092
• LogD (pH = 7.4): -0.38971877
• Log P: -0.3885949
• 摩尔折射率: 91.0269 cm^3
• 极化性: 35.671112 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.25
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5