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

• ChemBase编号: 383702
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(cc2)OCC)CC1)CC#CC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CC#CC
• InChI: InChI=1S/C29H35N3O3/c1-3-5-19-32-27(33)29(30-28(32)34,18-15-23-9-7-6-8-10-23)25-16-20-31(21-17-25)22-24-11-13-26(14-12-24)35-4-2/h6-14,25H,4,15-22H2,1-2H3,(H,30,34)
• InChIKey: SEJSQCVKLCGAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1832716
• LogD (pH = 7.4): 3.9456155
• Log P: 4.9946027
• 摩尔折射率: 138.7959 cm^3
• 极化性: 53.293453 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8