3-cyclopentyl-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 861808
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)C1CCCC1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)NC1(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H29N3O2/c25-19-21(17-11-14-22-15-12-17,13-10-16-6-2-1-3-7-16)23-20(26)24(19)18-8-4-5-9-18/h1-3,6-7,17-18,22H,4-5,8-15H2,(H,23,26)
• InChIKey: ZOYMBTCGPIIZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.822362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2429889
• LogD (pH = 7.4): 0.42692763
• Log P: 2.8660762
• 摩尔折射率: 101.009 cm^3
• 极化性: 39.707825 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5