1-[3-(cyclopropylcarbamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}benzenesulfonyl]piperidine-3-carboxamide

• ChemBase编号: 792146
• 分子式: C23H30N4O5S
• 平均质量: 474.5731
• 单一同位素质量: 474.19369108
• SMILES: S(=O)(=O)(N1CC(C(=O)N)CCC1)c1cc(C(=O)NC2CC2)cc(c1)NCc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC(C1)C(=O)N)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N4O5S/c1-2-19-7-8-20(32-19)13-25-18-10-16(23(29)26-17-5-6-17)11-21(12-18)33(30,31)27-9-3-4-15(14-27)22(24)28/h7-8,10-12,15,17,25H,2-6,9,13-14H2,1H3,(H2,24,28)(H,26,29)
• InChIKey: PVHVGEJHWUPONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylcarbamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}benzenesulfonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(cyclopropylcarbamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}benzenesulfonyl]piperidine-3-carboxamide
• 别名: 1-[(3-[(cyclopropylamino)carbonyl]-5-{[(5-ethyl-2-furyl)methyl]amino}phenyl)sulfonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.18244
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9681519
• LogD (pH = 7.4): 0.9681665
• Log P: 0.9681667
• 摩尔折射率: 126.1167 cm^3
• 极化性: 47.88549 Å^3
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.02
• LOG S: -4.61
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 7