5-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 367365
• 分子式: C25H27F2N3O3
• 平均质量: 455.4969864
• 单一同位素质量: 455.20204818
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2c(c(F)ccc2)F)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H27F2N3O3/c26-20-10-4-9-18(22(20)27)16-21(31)30-14-11-19(12-15-30)25(23(32)28-24(33)29-25)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,19H,5,8,11-16H2,(H2,28,29,32,33)
• InChIKey: UITLKGPIXMMALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,3-difluorophenyl)acetyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.159281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5740008
• LogD (pH = 7.4): 3.5732636
• Log P: 3.5740104
• 摩尔折射率: 119.0207 cm^3
• 极化性: 45.343674 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7