5-(naphthalen-2-ylmethyl)-5-[3-oxo-3-(piperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 411042
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N2CCCCC2)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-21-10-12-23(24-21,13-11-22(27)25-14-4-1-5-15-25)17-18-8-9-19-6-2-3-7-20(19)16-18/h2-3,6-9,16H,1,4-5,10-15,17H2,(H,24,26)
• InChIKey: JTWBOWUSQAFXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-2-ylmethyl)-5-[3-oxo-3-(piperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-2-ylmethyl)-5-[3-oxo-3-(piperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-(2-naphthylmethyl)-5-[3-oxo-3-(1-piperidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.621022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.90097
• LogD (pH = 7.4): 2.9009705
• Log P: 2.9009705
• 摩尔折射率: 106.9321 cm^3
• 极化性: 42.75449 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5