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

• ChemBase编号: 668536
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-12-9-18-20(11-12)16(14(21)22)4-6-19(7-5-16)15(23)17-10-13-3-2-8-24-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,17,23)(H,21,22)
• InChIKey: HVOVAQOKHHHUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(2-furylmethyl)amino]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0723596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8952816
• LogD (pH = 7.4): -2.5695813
• Log P: 0.54920846
• 摩尔折射率: 96.4262 cm^3
• 极化性: 32.330944 Å^3
• 极化表面积: 100.6 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: 1.02
• LOG S: -2.5
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4