2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 717846
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(Cc2c(c3oc(cc3)C)cccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC(CC1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C22H25N3O2/c1-15-7-8-21(27-15)19-6-4-3-5-18(19)14-25-11-9-17(10-12-25)20-13-22(26)24-16(2)23-20/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,24,26)
• InChIKey: NEPGYJCAHXBYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[2-(5-methyl-2-furyl)benzyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.572245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8474992
• LogD (pH = 7.4): 0.6162902
• Log P: 1.8691832
• 摩尔折射率: 107.9787 cm^3
• 极化性: 41.943363 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4