N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 602107
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(NC(=O)CN2CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c23-18(15-21-10-5-2-6-11-21)20-17-13-19(24)22(14-17)12-9-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,23)
• InChIKey: PPZSYALMZQGRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5435505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9633774
• LogD (pH = 7.4): 0.7340447
• Log P: 1.1920344
• 摩尔折射率: 94.402 cm^3
• 极化性: 36.75294 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -1.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6