3-[(4-fluorophenyl)methyl]-5-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 757124
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCO)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c1-18(14-6-8-21(9-7-14)10-11-23)16(24)22(17(25)20-18)12-13-2-4-15(19)5-3-13/h2-5,14,23H,6-12H2,1H3,(H,20,25)
• InChIKey: GBBVBJXGFMFSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(2-hydroxyethyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-[1-(2-hydroxyethyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.974012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8235996
• LogD (pH = 7.4): -0.07951442
• Log P: 1.0826577
• 摩尔折射率: 91.7918 cm^3
• 极化性: 35.247013 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.23
• LOG S: -3.1
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5