6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 593512
• 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)cc(cc2)OC)CN1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H26N2O3/c1-3-9-24-17-5-4-8-21(13-17)12-15-10-14-11-16(23-2)6-7-18(14)20-19(15)22/h6-7,10-11,17H,3-5,8-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: BKCWTYCKTMIFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-methoxy-3-[(3-propoxypiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15560302
• LogD (pH = 7.4): 1.6162279
• Log P: 2.5609164
• 摩尔折射率: 97.1283 cm^3
• 极化性: 36.730255 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6