6-(2-chlorophenyl)-2-(3-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 569851
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2C[C@H](O)CCC2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CCCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2/c23-19-9-2-1-8-18(19)20-12-21(28)25-22(24-20)16-6-3-5-15(11-16)13-26-10-4-7-17(27)14-26/h1-3,5-6,8-9,11-12,17,27H,4,7,10,13-14H2,(H,24,25,28)/t17-/m1/s1
• InChIKey: PPJHAWRGMJQWED-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(3-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(3-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(2-chlorophenyl)-2-(3-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.932843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18487841
• LogD (pH = 7.4): 1.9369307
• Log P: 2.532881
• 摩尔折射率: 112.5543 cm^3
• 极化性: 42.639576 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.78
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4