1-{5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 602886
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-13-2-3-15(12-16(13)24-11-8-22-19(24)26)18(25)23-9-4-14(5-10-23)17-20-6-7-21-17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,21)(H,22,26)
• InChIKey: XGQCRRPWTCBBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.895249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11108266
• LogD (pH = 7.4): 0.83409166
• Log P: 0.87933856
• 摩尔折射率: 98.746 cm^3
• 极化性: 36.95979 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3