2-{3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 715103
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)N2C(CC(=O)N3CCC(CC3)C)COCC2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N3O4/c1-15-6-8-24(9-7-15)21(27)12-16-14-29-11-10-25(16)22(28)19-13-20(26)17-4-2-3-5-18(17)23-19/h2-5,13,15-16H,6-12,14H2,1H3,(H,23,26)
• InChIKey: XGOILQXNOCGLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-1H-quinolin-4-one
• 别名: 2-({3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4-morpholinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.262304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5513048
• LogD (pH = 7.4): 1.4991012
• Log P: 1.5520234
• 摩尔折射率: 111.7745 cm^3
• 极化性: 41.687515 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.03
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3