3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 442003
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H22N2O3/c1-23-20-8-3-2-5-17(20)14-19(21(23)26)22(27)24-11-9-15(10-12-24)16-6-4-7-18(25)13-16/h2-8,13-15,25H,9-12H2,1H3
• InChIKey: RUSOGRXZSAJXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6564367
• LogD (pH = 7.4): 2.6526947
• Log P: 2.6564848
• 摩尔折射率: 104.8515 cm^3
• 极化性: 39.715267 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.36
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2