2-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 431238
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H23N3O4S2/c16-24(21,22)13-5-9-23-14(13)15(20)17-7-3-11(4-8-17)18-6-1-2-12(19)10-18/h5,9,11-12,19H,1-4,6-8,10H2,(H2,16,21,22)
• InChIKey: SSSSVAAPTRFHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.695942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.599057
• LogD (pH = 7.4): -2.0061386
• Log P: -0.9499774
• 摩尔折射率: 92.9322 cm^3
• 极化性: 36.359856 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3