1-[4-(hydroxymethyl)benzoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 626638
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H21N3O4/c1-13-10-19-21(11-13)18(17(24)25)6-8-20(9-7-18)16(23)15-4-2-14(12-22)3-5-15/h2-5,10-11,22H,6-9,12H2,1H3,(H,24,25)
• InChIKey: SZCVAVOMWYGERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)benzoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)benzoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(hydroxymethyl)benzoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.611215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93579686
• LogD (pH = 7.4): -2.3823867
• Log P: 0.832432
• 摩尔折射率: 103.3357 cm^3
• 极化性: 34.669342 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.89
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4