5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 358858
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CCC)CC(C)C
• Canonical SMILES: CCCN1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CC(C)C
• InChI: InChI=1S/C22H32FN3O2/c1-4-10-25-11-8-18(9-12-25)22(14-17-6-5-7-19(23)13-17)20(27)26(15-16(2)3)21(28)24-22/h5-7,13,16,18H,4,8-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: HMWJCDLXUMAFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-(1-propyl-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.157195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54834795
• LogD (pH = 7.4): 2.0509431
• Log P: 3.7356193
• 摩尔折射率: 108.5227 cm^3
• 极化性: 41.9393 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.44