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

• ChemBase编号: 362373
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-2-3-17-33-26(34)28(31-27(33)35,16-13-21-9-5-4-6-10-21)22-14-18-32(19-15-22)20-25-29-23-11-7-8-12-24(23)30-25/h4-12,22H,13-20H2,1H3,(H,29,30)(H,31,35)
• InChIKey: ZPSUOXJHELZCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.181104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4668097
• LogD (pH = 7.4): 3.9464588
• Log P: 4.1548905
• 摩尔折射率: 135.8216 cm^3
• 极化性: 53.25984 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.05
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8