6,8-dimethyl-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 632389
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c([nH]c(cc1=O)CN1CC(N3CCOCC3)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)cc([nH]2)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-15-10-16(2)21-19(11-15)20(25)12-17(22-21)13-23-5-3-4-18(14-23)24-6-8-26-9-7-24/h10-12,18H,3-9,13-14H2,1-2H3,(H,22,25)
• InChIKey: NKJMCDJEUGCZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6,8-dimethyl-2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 6,8-dimethyl-2-{[3-(4-morpholinyl)-1-piperidinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.465308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5943265
• LogD (pH = 7.4): 2.368152
• Log P: 3.1063907
• 摩尔折射率: 108.4955 cm^3
• 极化性: 40.30416 Å^3
• 极化表面积: 44.81 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: 3.54
• LOG S: -3.81
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3