5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 858065
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-13-18(20(26)23-14(2)22-13)12-19(25)24-9-7-16(8-10-24)11-15-3-5-17(21)6-4-15/h3-6,16H,7-12H2,1-2H3,(H,22,23,26)
• InChIKey: RZVCQPICAFWODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7116352
• LogD (pH = 7.4): 1.7059227
• Log P: 1.7117355
• 摩尔折射率: 99.0109 cm^3
• 极化性: 37.156124 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4