3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-4-methylbenzoic acid

• ChemBase编号: 317612
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-3-20-11-8-19-17(20)14-6-9-21(10-7-14)26(24,25)16-12-15(18(22)23)5-4-13(16)2/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: IRSMJUZZQKWFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-4-methylbenzoic acid
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidin-1-ylsulfonyl]-4-methylbenzoic acid
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.9725592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73194075
• LogD (pH = 7.4): -0.31035727
• Log P: 0.7869629
• 摩尔折射率: 99.1437 cm^3
• 极化性: 38.235165 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: 2.72
• LOG S: -4.28
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4