2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(piperidin-4-yl)acetamide

• ChemBase编号: 721315
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(C1CCNCC1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H27N3O2/c1-21(17-7-9-20-10-8-17)19(24)14-22-13-16(12-18(22)23)11-15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3
• InChIKey: YUAHBERMVGIPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(piperidin-4-yl)acetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-(piperidin-4-yl)acetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 19.478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8706024
• LogD (pH = 7.4): -2.1857178
• Log P: 0.34956324
• 摩尔折射率: 94.1788 cm^3
• 极化性: 36.753075 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5