3-{1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 519929
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-14(2)22(12-20-13)11-18(23)21-8-4-7-17(10-21)15-5-3-6-16(9-15)19(24)25/h3,5-6,9,12,17H,4,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: QBSJJKPICZATFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25479656
• LogD (pH = 7.4): -0.23673992
• Log P: 0.22435884
• 摩尔折射率: 95.3157 cm^3
• 极化性: 35.972626 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4