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

• ChemBase编号: 865050
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O2/c27-20-22(19-9-14-24-15-10-19,11-6-17-4-2-1-3-5-17)25-21(28)26(20)16-18-7-12-23-13-8-18/h1-5,7-8,12-13,19,24H,6,9-11,14-16H2,(H,25,28)
• InChIKey: GUOKMDODIZTSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.492706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2003218
• LogD (pH = 7.4): -0.4225289
• Log P: 1.9512929
• 摩尔折射率: 107.0515 cm^3
• 极化性: 41.76247 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.63
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6