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

• ChemBase编号: 528343
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCC(c2ncncc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C20H22ClN3O/c21-17-4-2-16(3-5-17)20(9-1-10-20)19(25)24-12-7-15(8-13-24)18-6-11-22-14-23-18/h2-6,11,14-15H,1,7-10,12-13H2
• InChIKey: XFZPMGCIBFBNNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.412826
• LogD (pH = 7.4): 3.4128532
• Log P: 3.4128537
• 摩尔折射率: 98.7123 cm^3
• 极化性: 38.157776 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: 2.86
• LOG S: -4.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3