5-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 510917
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O4/c1-11-15(17(24)21-18(25)20-11)10-16(23)22-8-6-14(7-9-22)26-13-4-2-12(19)3-5-13/h2-5,14H,6-10H2,1H3,(H2,20,21,24,25)
• InChIKey: SAFUWCSNTDPJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30196598
• LogD (pH = 7.4): 0.300739
• Log P: 0.30198178
• 摩尔折射率: 92.2281 cm^3
• 极化性: 34.812866 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4