2-(2-chloro-4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 416888
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(c(OC(C(=O)O)C)cc2)Cl)CC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11(17(23)24)25-15-3-2-12(8-14(15)18)9-22-6-4-13(5-7-22)16-19-10-20-21-16/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: MDUNHTSBLXLEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-chloro-4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1357908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0089787
• LogD (pH = 7.4): -1.1509771
• Log P: -1.0109341
• 摩尔折射率: 95.8551 cm^3
• 极化性: 36.29143 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.05
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6