6-methoxy-3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 847899
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-24-10-11-25(21(15-24)16-6-4-3-5-7-16)14-18-12-17-13-19(27-2)8-9-20(17)23-22(18)26/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,23,26)/t21-/m1/s1
• InChIKey: USOFYDHQBGQZCU-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20410888
• LogD (pH = 7.4): 1.9777452
• Log P: 2.8943567
• 摩尔折射率: 109.9339 cm^3
• 极化性: 41.646557 Å^3
• 极化表面积: 44.81 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: 2.54
• LOG S: -4.02
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4