3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 319450
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(ncc1)C)CCN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)CCn1ccnc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-19-7-9-21(14)11-10-20-8-3-6-17(13-20)15-4-2-5-16(12-15)18(22)23/h2,4-5,7,9,12,17H,3,6,8,10-11,13H2,1H3,(H,22,23)
• InChIKey: ILAPMKHCOUVBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.77781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3445942
• LogD (pH = 7.4): -0.46049035
• Log P: -0.41225657
• 摩尔折射率: 90.3341 cm^3
• 极化性: 34.35241 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5