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

• ChemBase编号: 505723
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(ncc[nH]1)C1CCN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)c1ncc[nH]1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c18-14-1-2-15(24-11-16(22)23)13(9-14)10-21-7-3-12(4-8-21)17-19-5-6-20-17/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,20)(H,22,23)
• InChIKey: QIYUJJMZWSWMIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.364366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9383207
• LogD (pH = 7.4): 0.01909173
• Log P: -0.004837505
• 摩尔折射率: 91.145 cm^3
• 极化性: 35.278484 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -5.07
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6