2-[1-(4-chlorophenyl)cyclobutyl]-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 720528
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: c1(nc(cc(=O)[nH]1)C1CCNCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C19H22ClN3O/c20-15-4-2-14(3-5-15)19(8-1-9-19)18-22-16(12-17(24)23-18)13-6-10-21-11-7-13/h2-5,12-13,21H,1,6-11H2,(H,22,23,24)
• InChIKey: UZBKNWJHTKHZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)cyclobutyl]-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[1-(4-chlorophenyl)cyclobutyl]-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[1-(4-chlorophenyl)cyclobutyl]-6-piperidin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.865759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24026369
• LogD (pH = 7.4): 0.6713848
• Log P: 1.8718021
• 摩尔折射率: 96.7956 cm^3
• 极化性: 37.161522 Å^3

Provided by Chembridge

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.0