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

• ChemBase编号: 574801
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O3/c1-13-21-10-15(19(25)22-13)9-18(24)23-8-2-3-14(11-23)12-26-17-6-4-16(20)5-7-17/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,21,22,25)
• InChIKey: BEYKDGVGOUTLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94816905
• LogD (pH = 7.4): 0.94269437
• Log P: 0.9482736
• 摩尔折射率: 94.5086 cm^3
• 极化性: 36.105526 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5