4-(pyrimidin-2-yloxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 753222
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(Oc3ncccn3)CC2)cc1)N
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N5O4S/c17-26(23,24)14-4-2-12(3-5-14)20-16(22)21-10-6-13(7-11-21)25-15-18-8-1-9-19-15/h1-5,8-9,13H,6-7,10-11H2,(H,20,22)(H2,17,23,24)
• InChIKey: WOHNECGDTMNTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrimidin-2-yloxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(pyrimidin-2-yloxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[4-(aminosulfonyl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.24682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33826324
• LogD (pH = 7.4): 0.33773303
• Log P: 0.3382804
• 摩尔折射率: 96.1435 cm^3
• 极化性: 36.846306 Å^3
• 极化表面积: 127.51 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 127.51 Å^2
• 可自由旋转的化学键: 4