1-[2-(3-methylphenoxy)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 833526
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)COc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-14-4-2-5-15(12-14)25-13-16(22)20-10-6-18(7-11-20,17(23)24)21-9-3-8-19-21/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,24)
• InChIKey: VQZOHBIQMMOCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methylphenoxy)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methylphenoxy)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methylphenoxy)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4354107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68375015
• LogD (pH = 7.4): -2.0082498
• Log P: 1.2131442
• 摩尔折射率: 101.8114 cm^3
• 极化性: 34.94162 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: 1.69
• LOG S: -3.15
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5