3-(4-chlorobenzoyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 769788
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H20ClN3O2/c21-16-5-3-14(4-6-16)20(25)15-2-1-11-24(12-15)13-17-7-8-19(26-17)18-9-10-22-23-18/h3-10,15H,1-2,11-13H2,(H,22,23)
• InChIKey: FDLKBIGUOOMRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.73
• LOG S: -4.07
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.3772169
• LogD (pH = 7.4): 3.138313
• Log P: 3.8194518
• 摩尔折射率: 102.1705 cm^3
• 极化性: 40.159946 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.207034
• 质子受体: 3
• 质子供体: 1