2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 864482
• 分子式: C13H21N3O4S2
• 平均质量: 347.45354
• 单一同位素质量: 347.09734817
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1sccc1S(=O)(=O)N)C
• InChI: InChI=1S/C13H21N3O4S2/c1-15(2)8-13(18)5-3-6-16(9-13)12(17)11-10(4-7-21-11)22(14,19)20/h4,7,18H,3,5-6,8-9H2,1-2H3,(H2,14,19,20)
• InChIKey: QJVQSGYXSZHKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}thiophene-3-sulfonamide
• 别名: 2-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.691291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6792526
• LogD (pH = 7.4): -2.082665
• Log P: -1.0307772
• 摩尔折射率: 85.3898 cm^3
• 极化性: 33.419197 Å^3
• 极化表面积: 103.94 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: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.66
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4