5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 342288
• 分子式: C24H34ClFN4O3
• 平均质量: 481.0031632
• 单一同位素质量: 480.23034687
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(ccc(c2)Cl)F)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cc(Cl)ccc1F)C
• InChI: InChI=1S/C24H34ClFN4O3/c1-16(2)7-10-24(22(32)30(23(33)27-24)14-13-28(3)4)17-8-11-29(12-9-17)21(31)19-15-18(25)5-6-20(19)26/h5-6,15-17H,7-14H2,1-4H3,(H,27,33)
• InChIKey: MWMBVRSAAXVPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.689638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.556926
• LogD (pH = 7.4): 2.3038177
• Log P: 3.4507234
• 摩尔折射率: 126.9271 cm^3
• 极化性: 48.557594 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.09
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6