N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 348591
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ccncc1)CCCc1ccccc1
• Canonical SMILES: O=C(c1ccncc1)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c23-18-13-17(21-19(24)16-8-10-20-11-9-16)14-22(18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2,(H,21,24)
• InChIKey: QTIYTXBSKURFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.249695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5281445
• LogD (pH = 7.4): 1.5312012
• Log P: 1.5312405
• 摩尔折射率: 91.9456 cm^3
• 极化性: 35.226654 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: 3.01
• LOG S: -3.44
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6