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

• ChemBase编号: 663061
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-25-20-8-3-2-6-16(20)14-19(22(25)28)21(27)24-17-9-12-26(13-10-17)15-18-7-4-5-11-23-18/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,24,27)
• InChIKey: RHYGVXPBBUDTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.643244
• LogD (pH = 7.4): 0.85883516
• Log P: 1.0802636
• 摩尔折射率: 108.5729 cm^3
• 极化性: 41.580524 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.9
• LOG S: -1.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4