3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 721900
• 分子式: C14H30N2O4S
• 平均质量: 322.464
• 单一同位素质量: 322.19262845
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H30N2O4S/c1-13-12-16(8-5-11-21(18,19)15(2)3)9-6-14(13,17)7-10-20-4/h13,17H,5-12H2,1-4H3/t13-,14-/m1/s1
• InChIKey: USYFGPYJBUKWSL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.405654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9562893
• LogD (pH = 7.4): -2.1972513
• Log P: -1.1229678
• 摩尔折射率: 84.8078 cm^3
• 极化性: 33.973354 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.95
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7