2-oxo-1-phenyl-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 489026
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(=O)N(CCC1C(=O)NCCCc1ccncc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCCc1ccncc1
• InChI: InChI=1S/C19H21N3O2/c23-18(21-11-4-5-15-8-12-20-13-9-15)17-10-14-22(19(17)24)16-6-2-1-3-7-16/h1-3,6-9,12-13,17H,4-5,10-11,14H2,(H,21,23)
• InChIKey: WQNGJTMNCZPWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[3-(pyridin-4-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[3-(4-pyridinyl)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.12764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5767679
• LogD (pH = 7.4): 1.691724
• Log P: 1.6934681
• 摩尔折射率: 91.7545 cm^3
• 极化性: 35.429386 Å^3
• 极化表面积: 62.3 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: 2.0
• LOG S: -3.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6