3-(cyclobutylmethyl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 318473
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CC1CCC1
• Canonical SMILES: O=C1N(CC2CCC2)C(=O)NC1(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-6-4-14(5-7-17)12-20(16-8-10-22-11-9-16)18(25)24(19(26)23-20)13-15-2-1-3-15/h4-7,15-16,22H,1-3,8-13H2,(H,23,26)
• InChIKey: PSGBBXJVOIRCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethyl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclobutylmethyl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(cyclobutylmethyl)-5-(4-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.048634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67438424
• LogD (pH = 7.4): -0.0041618636
• Log P: 2.1749506
• 摩尔折射率: 96.7542 cm^3
• 极化性: 37.544353 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5