1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methylimidazolidin-2-one

• ChemBase编号: 832783
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C1(=O)N(CC(=O)N2CC(Cc3ccc(F)cc3)CCC2)CCN1C
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)CN1CCN(C1=O)C
• InChI: InChI=1S/C18H24FN3O2/c1-20-9-10-22(18(20)24)13-17(23)21-8-2-3-15(12-21)11-14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: YYQGYXXICLVYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methylimidazolidin-2-one
• IUPAC传统名: 1-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-3-methylimidazolidin-2-one
• 别名: 1-{2-[3-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.425327
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4141518
• LogD (pH = 7.4): 1.4141518
• Log P: 1.4141518
• 摩尔折射率: 89.9866 cm^3
• 极化性: 34.215973 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4