3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 731188
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H22N2O2/c1-15-7-2-4-10-18(15)17-9-6-12-24(14-17)22(26)19-13-16-8-3-5-11-20(16)23-21(19)25/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,23,25)
• InChIKey: IIHHISHOIAUGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.7720175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.687359
• LogD (pH = 7.4): 3.6873574
• Log P: 3.6873593
• 摩尔折射率: 104.7189 cm^3
• 极化性: 39.041702 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2