3-(but-2-yn-1-yl)-5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 478638
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C30H37N3O3/c1-5-6-18-33-28(34)30(31-29(33)35,17-14-24-10-8-7-9-11-24)26-15-19-32(20-16-26)21-25-12-13-27(36-4)23(3)22(25)2/h7-13,26H,14-21H2,1-4H3,(H,31,35)
• InChIKey: DNMBJOHUPGZJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.534565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.579133
• LogD (pH = 7.4): 4.255417
• Log P: 5.6646376
• 摩尔折射率: 144.1297 cm^3
• 极化性: 54.982075 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8