2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 679314
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-18(17-6-1-2-7-19(17)24-20)21(27)23-15-8-11-25(12-9-15)14-16-5-3-4-10-22-16/h1-7,10,15,18H,8-9,11-14H2,(H,23,27)(H,24,26)
• InChIKey: CAZAUWBHRJFYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6974745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9225538
• LogD (pH = 7.4): 0.56180906
• Log P: 0.7711755
• 摩尔折射率: 104.5293 cm^3
• 极化性: 39.906967 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.03
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4