2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 637368
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2ccc(OC3CCN(CC3)C)cc2)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)n1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-24-13-10-18(11-14-24)28-17-8-6-16(7-9-17)25-15-12-23-21(25)19-4-2-3-5-20(19)22(26)27/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,26,27)
• InChIKey: ARAJFARYQLRCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}imidazol-2-yl)benzoic acid
• 别名: 2-(1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.9972224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16212715
• LogD (pH = 7.4): 0.54421496
• Log P: 0.542107
• 摩尔折射率: 128.2785 cm^3
• 极化性: 42.536324 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.23
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5