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

• ChemBase编号: 767335
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2Cc3c(C2)cccc3)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C30H35N3O2/c1-2-3-18-33-28(34)30(31-29(33)35,17-9-12-23-10-5-4-6-11-23)26-15-19-32(20-16-26)27-21-24-13-7-8-14-25(24)22-27/h4-8,10-11,13-14,26-27H,9,12,15-22H2,1H3,(H,31,35)
• InChIKey: BNLYRZUWPPKQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.687172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.301817
• LogD (pH = 7.4): 3.7279167
• Log P: 5.628351
• 摩尔折射率: 139.9199 cm^3
• 极化性: 53.508198 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8