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

• ChemBase编号: 316944
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)COC
• InChI: InChI=1S/C22H31N3O2/c1-3-4-5-20-14-21(26)24-22(23-20)19-8-6-17(7-9-19)15-25-12-10-18(11-13-25)16-27-2/h6-9,14,18H,3-5,10-13,15-16H2,1-2H3,(H,23,24,26)
• InChIKey: JPKAPQJOROGPCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.306984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16715354
• LogD (pH = 7.4): 1.791472
• Log P: 2.8417175
• 摩尔折射率: 111.4015 cm^3
• 极化性: 42.234264 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8