N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 854249
• 分子式: C16H23N3O2S3
• 平均质量: 385.56772
• 单一同位素质量: 385.09523999
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2sc(nc2C)C)CCC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C16H23N3O2S3/c1-12-15(23-13(2)18-12)11-19-7-3-5-14(10-19)9-17-24(20,21)16-6-4-8-22-16/h4,6,8,14,17H,3,5,7,9-11H2,1-2H3
• InChIKey: FLENIBIDKTZMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.860151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39192593
• LogD (pH = 7.4): 1.3547087
• Log P: 1.7035806
• 摩尔折射率: 98.1859 cm^3
• 极化性: 38.916473 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5