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

• ChemBase编号: 439157
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c3c(ccc2O)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C31H33N3O3/c1-2-3-19-34-29(36)31(32-30(34)37,18-15-23-9-5-4-6-10-23)25-16-20-33(21-17-25)22-27-26-12-8-7-11-24(26)13-14-28(27)35/h4-14,25,35H,15-22H2,1H3,(H,32,37)
• InChIKey: IMUGQZNLFAXEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.874468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2041333
• LogD (pH = 7.4): 3.5964155
• Log P: 4.1430764
• 摩尔折射率: 146.0152 cm^3
• 极化性: 57.06262 Å^3
• 极化表面积: 72.88 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: 4.45
• LOG S: -6.78
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8