2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 760874
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1cn(cc1)CC1CCN(Cc2ccc(OC(C(=O)O)C)cc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(19(23)24)25-18-4-2-16(3-5-18)12-21-9-6-17(7-10-21)13-22-11-8-20-14-22/h2-5,8,11,14-15,17H,6-7,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: YYJOCGSLVWIGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(4-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2502804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98136413
• LogD (pH = 7.4): -0.37258795
• Log P: -0.37573332
• 摩尔折射率: 95.8329 cm^3
• 极化性: 37.057182 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: 1.56
• LOG S: -5.11
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7