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

• ChemBase编号: 330023
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c(=O)cc1c1occc1)c1ccc(CN2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-27-15-17-4-2-10-25(14-17)13-16-6-8-18(9-7-16)22-23-19(12-21(26)24-22)20-5-3-11-28-20/h3,5-9,11-12,17H,2,4,10,13-15H2,1H3,(H,23,24,26)
• InChIKey: QGXIFSUPNBXDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.750563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1704931
• LogD (pH = 7.4): 0.32377437
• Log P: 1.4490588
• 摩尔折射率: 109.8316 cm^3
• 极化性: 41.391632 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6