5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 365564
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H25F2N3O3/c25-19-9-8-17(15-20(19)26)21(30)29-13-10-18(11-14-29)24(22(31)27-23(32)28-24)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15,18H,4,7,10-14H2,(H2,27,28,31,32)
• InChIKey: WWLVLQGCNFFQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.145353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.593835
• LogD (pH = 7.4): 3.5930738
• Log P: 3.593845
• 摩尔折射率: 114.9693 cm^3
• 极化性: 43.3079 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.21
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6