2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 622338
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2CC(CO)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccc(cc1)c1nc(COC)cc(=O)[nH]1
• InChI: InChI=1S/C22H31N3O3/c1-3-9-22(16-26)10-4-11-25(15-22)13-17-5-7-18(8-6-17)21-23-19(14-28-2)12-20(27)24-21/h5-8,12,26H,3-4,9-11,13-16H2,1-2H3,(H,23,24,27)
• InChIKey: UFQQSTYOCDPKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87647545
• LogD (pH = 7.4): 0.7394204
• Log P: 1.7740548
• 摩尔折射率: 112.6653 cm^3
• 极化性: 42.84918 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.48
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8