7-methyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 712501
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C18H25N3O/c1-13-4-5-14-11-15(18(22)19-17(14)10-13)12-21(3)16-6-8-20(2)9-7-16/h4-5,10-11,16H,6-9,12H2,1-3H3,(H,19,22)
• InChIKey: DPXXEZCPRKTNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0138788
• LogD (pH = 7.4): -0.4445422
• Log P: 1.9608958
• 摩尔折射率: 93.6301 cm^3
• 极化性: 34.986824 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.54
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3