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

• ChemBase编号: 834706
• 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)CC1CCC1
• Canonical SMILES: O=C1N(CC2CCC2)C(=O)NC1(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H29N3O2/c25-19-21(18-10-13-22-14-11-18,12-9-16-5-2-1-3-6-16)23-20(26)24(19)15-17-7-4-8-17/h1-3,5-6,17-18,22H,4,7-15H2,(H,23,26)
• InChIKey: RDMRKDHSULHBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.839489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.372545
• LogD (pH = 7.4): 0.29736945
• Log P: 2.7389545
• 摩尔折射率: 101.1388 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6