1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 405507
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O4/c19-14-5-1-2-6-15(14)26-12-13-4-3-8-21(10-13)17(24)11-22-9-7-16(23)20-18(22)25/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,20,23,25)
• InChIKey: KFYLNGCRBBYBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7838242
• LogD (pH = 7.4): 0.781921
• Log P: 0.7838485
• 摩尔折射率: 91.486 cm^3
• 极化性: 34.813515 Å^3
• 极化表面积: 78.95 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: 1.16
• LOG S: -2.83
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5