1-methyl-3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 519356
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H28N2O4/c1-17(2)32-20-10-6-8-18(14-20)24(29)19-9-7-13-28(15-19)26(31)22-16-27(3)23-12-5-4-11-21(23)25(22)30/h4-6,8,10-12,14,16-17,19H,7,9,13,15H2,1-3H3
• InChIKey: IWOQBQXVKXLLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.242474
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6124797
• LogD (pH = 7.4): 3.6124837
• Log P: 3.6124837
• 摩尔折射率: 124.619 cm^3
• 极化性: 47.127728 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.28
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4