1-{5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 519201
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3n(ccn3)CC)CCC2)ccc1C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H27N5O2/c1-3-24-11-8-22-19(24)17-5-4-10-25(14-17)20(27)16-7-6-15(2)18(13-16)26-12-9-23-21(26)28/h6-8,11,13,17H,3-5,9-10,12,14H2,1-2H3,(H,23,28)
• InChIKey: GCMYMHTZIYLLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

理论计算性质

JChem

• 极化性: 40.55364 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94691116
• LogD (pH = 7.4): 1.5866786
• Log P: 1.61573
• 摩尔折射率: 108.2373 cm^3

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.28