1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 400739
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2Oc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-11-20-22(12-13)19(18(24)25)6-8-21(9-7-19)17(23)16-10-14-4-2-3-5-15(14)26-16/h2-5,11-12,16H,6-10H2,1H3,(H,24,25)
• InChIKey: PREQBFXZFRVOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.505689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35844678
• LogD (pH = 7.4): -1.7352769
• Log P: 1.48964
• 摩尔折射率: 104.8663 cm^3
• 极化性: 36.05403 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3