1-(3-hydroxyphenyl)-4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 737816
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3ncc[nH]3)CC2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c24-16-3-1-2-15(11-16)23-12-14(10-17(23)25)19(26)22-8-4-13(5-9-22)18-20-6-7-21-18/h1-3,6-7,11,13-14,24H,4-5,8-10,12H2,(H,20,21)
• InChIKey: QKNJXERCHFTXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47652155
• LogD (pH = 7.4): 0.23995487
• Log P: 0.29181826
• 摩尔折射率: 95.8063 cm^3
• 极化性: 36.73162 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3