6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 664643
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H20FN3O3/c19-14-7-5-12(6-8-14)3-4-13-2-1-9-22(11-13)17(24)15-10-16(23)21-18(25)20-15/h5-8,10,13H,1-4,9,11H2,(H2,20,21,23,25)
• InChIKey: AFHZXUDKEZWCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7935181
• LogD (pH = 7.4): 1.7774864
• Log P: 1.7937272
• 摩尔折射率: 91.0172 cm^3
• 极化性: 34.015694 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.92
• LOG S: -3.36
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4