5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-(prop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 729715
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CC=C
• Canonical SMILES: C=CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C18H22FN3O2/c1-2-10-22-16(23)18(21-17(22)24,14-6-8-20-9-7-14)12-13-4-3-5-15(19)11-13/h2-5,11,14,20H,1,6-10,12H2,(H,21,24)
• InChIKey: YSOXPHVSJNTZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-(prop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-(prop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 3-allyl-5-(3-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.991172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.168273
• LogD (pH = 7.4): -0.49796957
• Log P: 1.6575325
• 摩尔折射率: 89.3739 cm^3
• 极化性: 34.3478 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: 2.47
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5