5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 753446
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC(c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C23H28N2O2S/c26-21-10-12-23(24-21,16-20-9-5-15-28-20)13-11-22(27)25-14-4-8-19(17-25)18-6-2-1-3-7-18/h1-3,5-7,9,15,19H,4,8,10-14,16-17H2,(H,24,26)
• InChIKey: TZJLGEAICALBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-[3-oxo-3-(3-phenylpiperidin-1-yl)propyl]-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-[3-oxo-3-(3-phenyl-1-piperidinyl)propyl]-5-(2-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.263883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3231514
• LogD (pH = 7.4): 3.3231518
• Log P: 3.3231518
• 摩尔折射率: 112.0488 cm^3
• 极化性: 43.470093 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6