5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 363602
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-12-20-9-16(17(23)21-12)18(24)22-8-2-3-13(10-22)11-25-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,20,21,23)
• InChIKey: IOCZTJJUAYKOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0155189
• LogD (pH = 7.4): 1.0063388
• Log P: 1.0156393
• 摩尔折射率: 89.9594 cm^3
• 极化性: 34.27508 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4