4-phenoxy-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 848151
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(C(n1nccc1)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)n1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-14(21-11-5-10-19-21)16(22)20-12-8-18(9-13-20,17(23)24)25-15-6-3-2-4-7-15/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: CLOJSEOOTVYNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[2-(pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5231102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5388135
• LogD (pH = 7.4): -1.9267764
• Log P: 1.2923814
• 摩尔折射率: 101.2641 cm^3
• 极化性: 35.015903 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5