N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 323702
• 分子式: C17H23N3O3S3
• 平均质量: 413.57782
• 单一同位素质量: 413.09015461
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCc1scnc1C
• InChI: InChI=1S/C17H23N3O3S3/c1-13-15(25-12-18-13)6-7-16(21)20-8-2-4-14(11-20)10-19-26(22,23)17-5-3-9-24-17/h3,5,9,12,14,19H,2,4,6-8,10-11H2,1H3
• InChIKey: HPRNYYZRUKPMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 1.7062324
• LogD (pH = 7.4): 1.6917182
• Log P: 1.7067593
• 摩尔折射率: 102.8807 cm^3
• 极化性: 40.574467 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: 1.0
• LOG S: -4.08
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6