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

• ChemBase编号: 665618
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O3/c19-15-3-1-12(2-4-15)9-13-5-7-22(8-6-13)16(23)10-14-11-20-18(25)21-17(14)24/h1-4,11,13H,5-10H2,(H2,20,21,24,25)
• InChIKey: HFGWQYIFJURTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1634269
• LogD (pH = 7.4): 1.1611747
• Log P: 1.1634557
• 摩尔折射率: 89.8114 cm^3
• 极化性: 34.01553 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: 2.42
• LOG S: -3.79
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4