3-(but-2-yn-1-yl)-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 371185
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H31N3O3/c1-2-3-19-34-29(36)31(32-30(34)37,18-15-23-9-5-4-6-10-23)27-16-20-33(21-17-27)28(35)26-14-13-24-11-7-8-12-25(24)22-26/h4-14,22,27H,15-21H2,1H3,(H,32,37)
• InChIKey: YQRWUHGGNMNVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.450678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1415377
• LogD (pH = 7.4): 5.1415
• Log P: 5.141538
• 摩尔折射率: 144.3634 cm^3
• 极化性: 55.913876 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -8.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7