4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 628740
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O3/c24-20(25)15-5-3-14(4-6-15)16-2-1-11-23(12-16)13-17-7-8-19(26-17)18-9-10-21-22-18/h3-10,16H,1-2,11-13H2,(H,21,22)(H,24,25)
• InChIKey: MYUWTFKMIRPMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• LogD (pH = 7.4): 0.5054046
• Log P: 0.5077336
• 摩尔折射率: 99.2855 cm^3
• 极化性: 38.644863 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9175503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50034994

Provided by Chembridge

• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2