1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 863812
• 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(CC2)(c2ccccc2)O)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-20-7-4-14-24(20)19-10-8-17(9-11-19)21(26)23-15-12-22(27,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,27H,4,7,12-16H2
• InChIKey: MLCLLJBIEOCIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-{4-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.997433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5663189
• LogD (pH = 7.4): 1.566319
• Log P: 1.5663191
• 摩尔折射率: 104.0305 cm^3
• 极化性: 39.679283 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3