N-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 518066
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-20(17-7-3-2-4-8-17)10-9-18(24)23(15-20)13-12-22-19(25)16-6-5-11-21-14-16/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,22,25)
• InChIKey: HRTASWHEGSEBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6186764
• LogD (pH = 7.4): 1.623713
• Log P: 1.6237779
• 摩尔折射率: 96.6275 cm^3
• 极化性: 37.06733 Å^3
• 极化表面积: 62.3 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: 2.4
• LOG S: -3.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5