7-methoxy-3-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 821268
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1CN(CCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC1CCCN(C1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-21-8-4-5-14(11-21)12-22(2)13-16-9-15-6-7-17(24-3)10-18(15)20-19(16)23/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,20,23)
• InChIKey: IQPTYOSEVXSWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5810337
• LogD (pH = 7.4): -0.89795995
• Log P: 1.7919606
• 摩尔折射率: 99.7713 cm^3
• 极化性: 37.568943 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5