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

• ChemBase编号: 828753
• 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)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-19-11-16(18-12-19)25(23,24)20-7-5-13(6-8-20)9-14-3-2-4-15(10-14)17(21)22/h2-4,10-13H,5-9H2,1H3,(H,21,22)
• InChIKey: UWLMCPIKFPRBCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0906568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65702105
• LogD (pH = 7.4): -1.017614
• Log P: 1.8847504
• 摩尔折射率: 94.8171 cm^3
• 极化性: 36.419086 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: 1.62
• LOG S: -3.23
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4