6-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 828684
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2cc3c(c4c(C3)cccc4)cc2)CCC1
• Canonical SMILES: O=c1[nH]c(C)nc(c1)C1CCCN(C1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C24H25N3O/c1-16-25-23(13-24(28)26-16)19-6-4-10-27(15-19)14-17-8-9-22-20(11-17)12-18-5-2-3-7-21(18)22/h2-3,5,7-9,11,13,19H,4,6,10,12,14-15H2,1H3,(H,25,26,28)
• InChIKey: NTMWRBDDMQHPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(9H-fluoren-2-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02594674
• LogD (pH = 7.4): 1.4419805
• Log P: 2.7177358
• 摩尔折射率: 114.0185 cm^3
• 极化性: 44.38775 Å^3
• 极化表面积: 44.7 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: 3.73
• LOG S: -6.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3