3-[(2,3-difluorophenyl)methyl]-5-ethyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 506719
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1cccc(c1F)F)C1CCNCC1
• InChI: InChI=1S/C17H21F2N3O2/c1-2-17(12-6-8-20-9-7-12)15(23)22(16(24)21-17)10-11-4-3-5-13(18)14(11)19/h3-5,12,20H,2,6-10H2,1H3,(H,21,24)
• InChIKey: BVTVXKYXOOGNKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1660118
• LogD (pH = 7.4): -0.49417427
• Log P: 1.4726522
• 摩尔折射率: 84.9452 cm^3
• 极化性: 32.495766 Å^3
• 极化表面积: 61.44 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: 2.24
• LOG S: -3.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4