6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 846951
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)CC2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(=O)[nH]c(n1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-22-19(12-20(25)23-14)17-6-4-10-24(13-17)21(26)11-16-9-8-15-5-2-3-7-18(15)16/h2-3,5,7,12,16-17H,4,6,8-11,13H2,1H3,(H,22,23,25)
• InChIKey: SXQRAAGYYHHQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(2,3-dihydro-1H-inden-1-ylacetyl)piperidin-3-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7075658
• LogD (pH = 7.4): 1.7026968
• Log P: 1.7076619
• 摩尔折射率: 101.9722 cm^3
• 极化性: 38.58857 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3