5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 340569
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H28FN3O4/c1-2-12-25(23(31)29(24(32)27-25)17-20-9-6-15-33-20)19-10-13-28(14-11-19)22(30)21(26)16-18-7-4-3-5-8-18/h3-9,15-16,19H,2,10-14,17H2,1H3,(H,27,32)/b21-16-
• InChIKey: KPWKUQPRVQJLCE-PGMHBOJBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-3-(2-furylmethyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.87

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.626162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.171328
• LogD (pH = 7.4): 3.1710763
• Log P: 3.1713314
• 摩尔折射率: 121.6893 cm^3
• 极化性: 46.152596 Å^3
• 极化表面积: 82.86 Å^2