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

• ChemBase编号: 828323
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19-12-18(21-13-22-19)15-7-9-23(10-8-15)20(25)11-16-6-5-14-3-1-2-4-17(14)16/h1-4,12-13,15-16H,5-11H2,(H,21,22,24)
• InChIKey: PALYJAJRXNLSOV-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-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-[1-(2,3-dihydro-1H-inden-1-ylacetyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6173058
• LogD (pH = 7.4): 1.6138306
• Log P: 1.6174064
• 摩尔折射率: 97.5805 cm^3
• 极化性: 36.74782 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: 0.56
• LOG S: -2.14
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3