1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 489795
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C23H27N3O3/c27-21-11-8-17(9-12-21)7-10-19-5-1-2-14-25(19)22(28)18-4-3-6-20(16-18)26-15-13-24-23(26)29/h3-4,6,8-9,11-12,16,19,27H,1-2,5,7,10,13-15H2,(H,24,29)
• InChIKey: JLRUNEZMXJARPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1558483
• LogD (pH = 7.4): 3.1525187
• Log P: 3.1558912
• 摩尔折射率: 112.2748 cm^3
• 极化性: 42.64714 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5