4-hydroxy-1-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 537304
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2(CCN(CC2)C)O)cc1)N
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O4S/c1-17-8-6-14(19,7-9-17)13(18)16-10-11-2-4-12(5-3-11)22(15,20)21/h2-5,19H,6-10H2,1H3,(H,16,18)(H2,15,20,21)
• InChIKey: BHAKUYDWOWLJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.62
• LOG S: -1.51
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.806852
• LogD (pH = 7.4): -2.0397756
• Log P: -1.149772
• 摩尔折射率: 83.3262 cm^3
• 极化性: 33.01414 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.221647
• 质子受体: 5
• 质子供体: 3