5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 591539
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1=CCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-28(2)18-19-30-24(32)26(27-25(30)33,15-12-20-8-4-3-5-9-20)22-13-16-29(17-14-22)23(31)21-10-6-7-11-21/h3-5,8-10,22H,6-7,11-19H2,1-2H3,(H,27,33)
• InChIKey: IFBHHDLESBBSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.783433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12246936
• LogD (pH = 7.4): 1.6247213
• Log P: 2.77134
• 摩尔折射率: 129.6579 cm^3
• 极化性: 49.885403 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.19
• LOG S: -5.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7