3-(but-2-yn-1-yl)-5-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 536076
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(n2C)cccc3)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C30H35N5O2/c1-3-4-19-35-28(36)30(32-29(35)37,18-10-13-23-11-6-5-7-12-23)24-16-20-34(21-17-24)22-27-31-25-14-8-9-15-26(25)33(27)2/h5-9,11-12,14-15,24H,10,13,16-22H2,1-2H3,(H,32,37)
• InChIKey: HXTQMKBLFXRSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.575472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9335225
• LogD (pH = 7.4): 4.523495
• Log P: 4.8231354
• 摩尔折射率: 145.3193 cm^3
• 极化性: 56.789482 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.26
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9