1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 534966
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-11-15(2)24(20(26)22-14)13-19(25)23-9-7-17(8-10-23)12-16-3-5-18(21)6-4-16/h3-6,11,17H,7-10,12-13H2,1-2H3
• InChIKey: FGLMDHWLHPGKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.22788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.01227
• LogD (pH = 7.4): 2.01227
• Log P: 2.01227
• 摩尔折射率: 99.5743 cm^3
• 极化性: 37.156124 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4