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

• ChemBase编号: 455078
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC(c2ccccc2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C29H35N3O2/c1-3-4-19-32-27(33)29(30-28(32)34,18-15-24-11-7-5-8-12-24)26-16-20-31(21-17-26)22-23(2)25-13-9-6-10-14-25/h5-14,23,26H,15-22H2,1-2H3,(H,30,34)
• InChIKey: YWBIVHIXKGMZIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.669061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1021702
• LogD (pH = 7.4): 3.4864151
• Log P: 5.4491
• 摩尔折射率: 136.8107 cm^3
• 极化性: 52.554207 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9