3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 515505
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C22H26N2O3/c1-4-10-22(11-5-2)12-6-7-13-24(22)21(26)18-15-23-19-9-8-16(27-3)14-17(19)20(18)25/h4-5,8-9,14-15H,1-2,6-7,10-13H2,3H3,(H,23,25)
• InChIKey: SYPGIUQPANAOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-[(2,2-diallylpiperidin-1-yl)carbonyl]-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.746868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8912125
• LogD (pH = 7.4): 3.741831
• Log P: 3.8936353
• 摩尔折射率: 108.709 cm^3
• 极化性: 40.68112 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6