4-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 766236
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H22ClN3O/c21-17-6-4-16(5-7-17)20(9-2-10-20)19(25)24-12-1-3-15(13-24)18-8-11-22-14-23-18/h4-8,11,14-15H,1-3,9-10,12-13H2
• InChIKey: NPICGQCYBAXJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5687342
• LogD (pH = 7.4): 3.5687606
• Log P: 3.568761
• 摩尔折射率: 98.5583 cm^3
• 极化性: 38.15765 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3