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

• ChemBase编号: 592511
• 分子式: C15H19ClN2O3S2
• 平均质量: 374.90596
• 单一同位素质量: 374.05256216
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2oc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H19ClN2O3S2/c16-14-6-5-13(21-14)11-18-7-1-3-12(10-18)9-17-23(19,20)15-4-2-8-22-15/h2,4-6,8,12,17H,1,3,7,9-11H2
• InChIKey: OJNXETGRTWIFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[(5-chloro-2-furyl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.804759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9133103
• LogD (pH = 7.4): 2.2334428
• Log P: 2.2883906
• 摩尔折射率: 91.358 cm^3
• 极化性: 36.477493 Å^3
• 极化表面积: 62.55 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: 2.73
• LOG S: -3.26
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5