2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 834745
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-21-11-7-15(8-12-21)25-14-4-10-22-13-9-20-18(22)16-5-2-3-6-17(16)19(23)24/h2-3,5-6,9,13,15H,4,7-8,10-12,14H2,1H3,(H,23,24)
• InChIKey: KUMHNULXRMOJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}imidazol-2-yl)benzoic acid
• 别名: 2-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0203085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5047688
• LogD (pH = 7.4): -0.9443293
• Log P: -0.9548382
• 摩尔折射率: 107.6273 cm^3
• 极化性: 37.71975 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7