3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 477873
• 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)CCCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H30N2O4S/c1-15(2)21(18,19)11-5-9-16-8-4-6-14(12-16,13-17)7-10-20-3/h17H,4-13H2,1-3H3
• InChIKey: OXYRMVZKGFCRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.067312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6801395
• LogD (pH = 7.4): -1.9145228
• Log P: -0.8935187
• 摩尔折射率: 84.9359 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.1
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8