N-(1-methylpiperidin-4-yl)-2-oxo-N-(2-phenylethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 319215
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc2ccccc2[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-26-14-12-20(13-15-26)27(16-11-18-7-3-2-4-8-18)24(29)21-17-19-9-5-6-10-22(19)25-23(21)28/h2-10,17,20H,11-16H2,1H3,(H,25,28)
• InChIKey: JHNHQUOFUNWVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-oxo-N-(2-phenylethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-2-oxo-N-(2-phenylethyl)-1,2-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.771799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.005082852
• LogD (pH = 7.4): 1.747298
• Log P: 2.8647354
• 摩尔折射率: 117.7878 cm^3
• 极化性: 44.33358 Å^3
• 极化表面积: 52.65 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: 2.95
• LOG S: -4.56
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5