N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 512101
• 分子式: C19H24N2O3S3
• 平均质量: 424.60046
• 单一同位素质量: 424.09490564
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3sccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O3S3/c22-19(16-13-26-17-7-2-1-6-15(16)17)21-9-3-5-14(12-21)11-20-27(23,24)18-8-4-10-25-18/h4,8,10,13-14,20H,1-3,5-7,9,11-12H2
• InChIKey: UYTNHCKBEKSUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.724365
• LogD (pH = 7.4): 3.7095215
• Log P: 3.7245586
• 摩尔折射率: 109.0164 cm^3
• 极化性: 42.25263 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.54
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4