2-oxo-N-[(1-phenylpiperidin-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 611152
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1CCN(c2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21-14-19(18-8-4-5-9-20(18)24-21)22(27)23-15-16-10-12-25(13-11-16)17-6-2-1-3-7-17/h1-9,14,16H,10-13,15H2,(H,23,27)(H,24,26)
• InChIKey: MHVMHFNFZHQYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(1-phenylpiperidin-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[(1-phenylpiperidin-4-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[(1-phenyl-4-piperidinyl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5765588
• LogD (pH = 7.4): 2.8779037
• Log P: 2.88349
• 摩尔折射率: 108.7649 cm^3
• 极化性: 40.251072 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4