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

• ChemBase编号: 525019
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1
• Canonical SMILES: O=c1[nH]c(C)nc(c1)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C24H25N3O/c1-16-25-23(14-24(28)26-16)18-8-10-27(11-9-18)15-17-6-7-22-20(12-17)13-19-4-2-3-5-21(19)22/h2-7,12,14,18H,8-11,13,15H2,1H3,(H,25,26,28)
• InChIKey: IAPYIMPHQDRNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.008514686
• LogD (pH = 7.4): 1.4210211
• Log P: 2.6911416
• 摩尔折射率: 114.1173 cm^3
• 极化性: 44.387753 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: 3.58
• LOG S: -6.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3