N-({1-[4-(thiophen-2-yl)butanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 787533
• 分子式: C18H24N2O3S3
• 平均质量: 412.58976
• 单一同位素质量: 412.09490564
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCCc1cccs1
• InChI: InChI=1S/C18H24N2O3S3/c21-17(8-1-6-16-7-3-11-24-16)20-10-2-5-15(14-20)13-19-26(22,23)18-9-4-12-25-18/h3-4,7,9,11-12,15,19H,1-2,5-6,8,10,13-14H2
• InChIKey: VZXGYZZBCQZFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(thiophen-2-yl)butanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[4-(thiophen-2-yl)butanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[4-(2-thienyl)butanoyl]-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): 3.1414132
• LogD (pH = 7.4): 3.12657
• Log P: 3.141607
• 摩尔折射率: 104.7876 cm^3
• 极化性: 41.491016 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.69
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7