5-(2-phenylethyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 319457
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O2/c27-20-22(25-21(28)24-20,11-6-17-4-2-1-3-5-17)19-9-14-26(15-10-19)16-18-7-12-23-13-8-18/h1-5,7-8,12-13,19H,6,9-11,14-16H2,(H2,24,25,27,28)
• InChIKey: FKWDZXSPVHPRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-phenylethyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-phenylethyl)-5-[1-(4-pyridinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.186085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3777531
• LogD (pH = 7.4): 1.3978124
• Log P: 2.1936705
• 摩尔折射率: 107.4495 cm^3
• 极化性: 41.762615 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: 1.64
• LOG S: -3.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6