3-(3-hydroxypropyl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 816897
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)CCCO
• Canonical SMILES: OCCCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H29N3O3/c24-15-5-14-23-18(25)20(22-19(23)26,17-9-12-21-13-10-17)11-4-8-16-6-2-1-3-7-16/h1-3,6-7,17,21,24H,4-5,8-15H2,(H,22,26)
• InChIKey: VFBBTZUZGYWYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.826734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7832644
• LogD (pH = 7.4): -1.1133487
• Log P: 1.3264762
• 摩尔折射率: 100.3545 cm^3
• 极化性: 39.144463 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8