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

• ChemBase编号: 382824
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)NCc1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-13(21)15(19-7-2-6-17-19)4-8-18(9-5-15)14(22)16-11-12-3-1-10-23-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,16,22)(H,20,21)
• InChIKey: ICPWUUCBPOTDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.972963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5058255
• LogD (pH = 7.4): -3.1420462
• Log P: 0.03578709
• 摩尔折射率: 91.385 cm^3
• 极化性: 30.579376 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: 0.56
• LOG S: -2.0
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4