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

• ChemBase编号: 645256
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1c(nc[nH]c1=O)C1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O/c22-18-10-17(19-12-20-18)15-6-3-7-21(11-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,10,12,15-16H,3,6-9,11H2,(H,19,20,22)
• InChIKey: ZOCYICIDDAYJTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.297996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5132202
• LogD (pH = 7.4): -0.47746414
• Log P: 1.196031
• 摩尔折射率: 88.4474 cm^3
• 极化性: 33.307064 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2