3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 711356
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O3/c1-3-19(13-22)7-4-8-21(12-19)11-15-9-14-5-6-16(24-2)10-17(14)20-18(15)23/h5-6,9-10,22H,3-4,7-8,11-13H2,1-2H3,(H,20,23)
• InChIKey: JWWUULVIEJPPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.191564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9752302
• LogD (pH = 7.4): 0.74197024
• Log P: 2.0201342
• 摩尔折射率: 96.9884 cm^3
• 极化性: 36.65755 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5