2-(3-hydroxypiperidin-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 676428
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CN2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H25N3O3/c22-16-3-1-9-20(12-16)13-17(23)19-11-14-5-7-15(8-6-14)21-10-2-4-18(21)24/h5-8,16,22H,1-4,9-13H2,(H,19,23)
• InChIKey: OKUVJYFQYOQJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.737384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8785942
• LogD (pH = 7.4): -0.33741555
• Log P: -0.086398736
• 摩尔折射率: 91.7819 cm^3
• 极化性: 35.525295 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.04
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5