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

• ChemBase编号: 672864
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3n(ccn3)C)CC2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H24N4O3/c1-22-10-7-21-19(22)14-5-8-23(9-6-14)20(27)15-11-18(26)24(13-15)16-3-2-4-17(25)12-16/h2-4,7,10,12,14-15,25H,5-6,8-9,11,13H2,1H3
• InChIKey: NTIFEORLPQRBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18047987
• LogD (pH = 7.4): 0.47624433
• Log P: 0.51549435
• 摩尔折射率: 100.703 cm^3
• 极化性: 38.488174 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3