6-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 494919
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [nH]1c(C(=O)NCC(N2CCCCC2)c2ccccc2)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18-11-7-10-16(21-18)19(24)20-14-17(15-8-3-1-4-9-15)22-12-5-2-6-13-22/h1,3-4,7-11,17H,2,5-6,12-14H2,(H,20,24)(H,21,23)
• InChIKey: WDIHBVFVHAKCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: 6-oxo-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.605239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.100909
• LogD (pH = 7.4): 0.6584957
• Log P: 1.5258776
• 摩尔折射率: 96.5134 cm^3
• 极化性: 36.268333 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.04
• LOG S: -2.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5