3-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 518441
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(cnc1)CCOC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-25-9-8-22-14-20-11-18(22)13-21-7-3-6-17(12-21)15-4-2-5-16(10-15)19(23)24/h2,4-5,10-11,14,17H,3,6-9,12-13H2,1H3,(H,23,24)
• InChIKey: MYFGUUKUGCZOIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7793577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8811632
• LogD (pH = 7.4): -0.66421854
• Log P: -0.6566078
• 摩尔折射率: 97.338 cm^3
• 极化性: 36.967106 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: 1.3
• LOG S: -2.81
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7