5-ethyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 392425
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(F)ccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-21(19(27)25(13-14(2)3)20(28)23-21)16-8-10-24(11-9-16)18(26)15-6-5-7-17(22)12-15/h5-7,12,16H,2,4,8-11,13H2,1,3H3,(H,23,28)
• InChIKey: SXRWQXKEENRNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-fluorobenzoyl)-4-piperidinyl]-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.068966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6264875
• LogD (pH = 7.4): 2.626397
• Log P: 2.626489
• 摩尔折射率: 103.7973 cm^3
• 极化性: 39.371044 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.17
• LOG S: -5.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4