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

• ChemBase编号: 336264
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1c(nc[nH]c1=O)C1CCN(Cc2cc(OCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c27-22-13-21(24-16-25-22)18-7-10-26(11-8-18)14-17-4-3-6-20(12-17)28-15-19-5-1-2-9-23-19/h1-6,9,12-13,16,18H,7-8,10-11,14-15H2,(H,24,25,27)
• InChIKey: DJEABLOJSNEERU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.529354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1880724
• LogD (pH = 7.4): 0.4784301
• Log P: 1.5867773
• 摩尔折射率: 109.2081 cm^3
• 极化性: 41.713116 Å^3
• 极化表面积: 66.82 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: 1.34
• LOG S: -1.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6