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

• ChemBase编号: 589632
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C21H25N3O2/c1-16-22-20(14-21(26)23-16)19-9-11-24(12-10-19)15-18-7-5-17(6-8-18)4-2-3-13-25/h5-8,14,19,25H,3,9-13,15H2,1H3,(H,22,23,26)
• InChIKey: CKMQIQGUMKUCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6575174
• LogD (pH = 7.4): -0.06845663
• Log P: 1.0899714
• 摩尔折射率: 102.5047 cm^3
• 极化性: 39.2233 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6