1-{5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 333681
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(O)(CO)CCC2)ccc1C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-12-3-4-13(9-14(12)20-8-6-18-16(20)23)15(22)19-7-2-5-17(24,10-19)11-21/h3-4,9,21,24H,2,5-8,10-11H2,1H3,(H,18,23)
• InChIKey: TUKJKDVLKKIZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.555207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38582927
• LogD (pH = 7.4): -0.38582942
• Log P: -0.38582912
• 摩尔折射率: 89.2397 cm^3
• 极化性: 33.676983 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.95
• LOG S: -1.28
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3