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

• ChemBase编号: 473147
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-16-5-2-3-6-17(16)15-23-12-9-21(10-13-23,20(25)26)24-11-8-18(22-24)19-7-4-14-27-19/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,25,26)
• InChIKey: ABVVCWDZSPNEFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.018692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7242068
• LogD (pH = 7.4): 0.732223
• Log P: 0.7341401
• 摩尔折射率: 113.3458 cm^3
• 极化性: 40.517365 Å^3
• 极化表面积: 71.5 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: 3.58
• LOG S: -6.99
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5