1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 833986
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H22ClN3O/c20-16-4-2-15(3-5-16)19(9-1-10-19)18(24)23-12-7-14(8-13-23)17-6-11-21-22-17/h2-6,11,14H,1,7-10,12-13H2,(H,21,22)
• InChIKey: QJQRVYREEKOTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(1H-pyrazol-3-yl)piperidine
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.357473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6404564
• LogD (pH = 7.4): 3.6405468
• Log P: 3.640548
• 摩尔折射率: 95.7354 cm^3
• 极化性: 36.757282 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3