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

• ChemBase编号: 607158
• 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(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CCn1ccnc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-19-8-10-21(14)12-11-20-9-2-3-17(13-20)15-4-6-16(7-5-15)18(22)23/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,22,23)
• InChIKey: NHQMSLMHYUWFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(2-methylimidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9184341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3469476
• LogD (pH = 7.4): -0.4692612
• Log P: -0.42083186
• 摩尔折射率: 90.3341 cm^3
• 极化性: 34.35251 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