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

• ChemBase编号: 587099
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CCCO
• Canonical SMILES: OCCCN1C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1
• InChI: InChI=1S/C16H29N3O3/c1-12(2)4-7-16(13-5-8-17-9-6-13)14(21)19(10-3-11-20)15(22)18-16/h12-13,17,20H,3-11H2,1-2H3,(H,18,22)
• InChIKey: NYPMIXZFHRYFOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.861252
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6300492
• LogD (pH = 7.4): -1.9601332
• Log P: 0.48348042
• 摩尔折射率: 84.8081 cm^3
• 极化性: 33.3269 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7