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

• ChemBase编号: 735259
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(c3cc(O)ccc3)CC2)cc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H24N2O3/c25-20-4-1-3-18(15-20)16-10-13-23(14-11-16)22(27)17-6-8-19(9-7-17)24-12-2-5-21(24)26/h1,3-4,6-9,15-16,25H,2,5,10-14H2
• InChIKey: BJRFFHMIZFTIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5675933
• LogD (pH = 7.4): 2.5638514
• Log P: 2.5676415
• 摩尔折射率: 104.5705 cm^3
• 极化性: 39.66758 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.73
• LOG S: -2.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3