4-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)benzoic acid

• ChemBase编号: 415576
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-19-11-16(18-12-19)25(23,24)20-8-2-3-14(10-20)9-13-4-6-15(7-5-13)17(21)22/h4-7,11-12,14H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: JFIBLRUUKXPGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-{[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.089208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73352504
• LogD (pH = 7.4): -0.9405885
• Log P: 1.9625977
• 摩尔折射率: 94.7401 cm^3
• 极化性: 36.491573 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4