1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 830695
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(CC=C)(CO)CCC2)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H23N3O4/c1-2-8-19(13-23)9-3-10-21(12-19)17(25)14-4-6-15(7-5-14)22-11-16(24)20-18(22)26/h2,4-7,23H,1,3,8-13H2,(H,20,24,26)
• InChIKey: BQTBDHYUUBXJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62700725
• LogD (pH = 7.4): 0.6179285
• Log P: 0.6271245
• 摩尔折射率: 96.6247 cm^3
• 极化性: 36.625652 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.98
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5