3-(but-2-yn-1-yl)-5-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 390470
• 分子式: C27H27ClFN3O3
• 平均质量: 495.9729832
• 单一同位素质量: 495.17249764
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(c(Cl)ccc2)F)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C27H27ClFN3O3/c1-2-3-16-32-25(34)27(30-26(32)35,15-12-19-8-5-4-6-9-19)20-13-17-31(18-14-20)24(33)21-10-7-11-22(28)23(21)29/h4-11,20H,12-18H2,1H3,(H,30,35)
• InChIKey: VOUZZBMLNUFVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(3-chloro-2-fluorobenzoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.460327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.898803
• LogD (pH = 7.4): 4.8984346
• Log P: 4.898808
• 摩尔折射率: 132.9344 cm^3
• 极化性: 50.00789 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.58
• LOG S: -8.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7