6-methyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 453390
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O2/c1-15-4-5-19-17(12-15)13-18(20(25)22-19)14-23-10-6-16(7-11-23)21(26)24-8-2-3-9-24/h4-5,12-13,16H,2-3,6-11,14H2,1H3,(H,22,25)
• InChIKey: KRJPATUSFDDMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.02

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.870959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8064634
• LogD (pH = 7.4): 0.9478725
• Log P: 2.0534072
• 摩尔折射率: 105.7175 cm^3
• 极化性: 39.44871 Å^3
• 极化表面积: 52.65 Å^2