1-[3-(furan-2-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 750474
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCc1ccco1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-13-11-18-20(12-13)17(16(22)23)6-8-19(9-7-17)15(21)5-4-14-3-2-10-24-14/h2-3,10-12H,4-9H2,1H3,(H,22,23)
• InChIKey: KAVQTPOZPDBTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(furan-2-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(2-furyl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.124749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33640933
• LogD (pH = 7.4): -2.0281096
• Log P: 1.0576059
• 摩尔折射率: 97.7171 cm^3
• 极化性: 33.00112 Å^3
• 极化表面积: 88.57 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: 1.72
• LOG S: -3.08
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5