6-(2-chlorophenyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 761452
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCCCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H22ClN3O/c23-19-7-3-2-6-18(19)20-14-21(27)25-22(24-20)17-10-8-16(9-11-17)15-26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,24,25,27)
• InChIKey: LSOQMGMFFVGEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.545274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81859505
• LogD (pH = 7.4): 2.3749428
• Log P: 3.3508182
• 摩尔折射率: 111.1928 cm^3
• 极化性: 42.02197 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4