1-(furan-3-ylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 588194
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cocc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cocc1)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-12-8-16-18(9-12)15(14(19)20)3-5-17(6-4-15)10-13-2-7-21-11-13/h2,7-9,11H,3-6,10H2,1H3,(H,19,20)
• InChIKey: VCZIRUIMYXBGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-furylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6177983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.218358
• LogD (pH = 7.4): -1.2448859
• Log P: -1.2160392
• 摩尔折射率: 88.7041 cm^3
• 极化性: 29.592094 Å^3
• 极化表面积: 71.5 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: 1
• Log P: 1.52
• LOG S: -4.68
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4