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

• ChemBase编号: 724437
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)CO)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)CO
• InChI: InChI=1S/C21H29N3O2/c1-2-3-4-19-13-20(26)23-21(22-19)18-7-5-16(6-8-18)14-24-11-9-17(15-25)10-12-24/h5-8,13,17,25H,2-4,9-12,14-15H2,1H3,(H,22,23,26)
• InChIKey: USFRIULEKQHLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.234804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3594772
• LogD (pH = 7.4): 1.332681
• Log P: 2.2738407
• 摩尔折射率: 106.6503 cm^3
• 极化性: 40.31753 Å^3
• 极化表面积: 64.93 Å^2