N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 505578
• 分子式: C16H21N3O3S4
• 平均质量: 431.61624
• 单一同位素质量: 431.04657555
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CSc1scc(n1)C
• InChI: InChI=1S/C16H21N3O3S4/c1-12-10-24-16(18-12)25-11-14(20)19-6-2-4-13(9-19)8-17-26(21,22)15-5-3-7-23-15/h3,5,7,10,13,17H,2,4,6,8-9,11H2,1H3
• InChIKey: ZCEYBGHROVQTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• 别名: N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)methyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9708861
• LogD (pH = 7.4): 1.9560821
• Log P: 1.9711195
• 摩尔折射率: 105.4984 cm^3
• 极化性: 41.82848 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.52
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6