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

• ChemBase编号: 399759
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CCN1C(C)CCCC1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)CCN1CCCCC1C
• InChI: InChI=1S/C20H29N3O/c1-15-7-8-19-17(12-15)13-18(20(24)21-19)14-22(3)10-11-23-9-5-4-6-16(23)2/h7-8,12-13,16H,4-6,9-11,14H2,1-3H3,(H,21,24)
• InChIKey: GAFPRWCLHZAYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-methyl-3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.871081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.366084
• LogD (pH = 7.4): 0.8751464
• Log P: 3.2196753
• 摩尔折射率: 102.7589 cm^3
• 极化性: 38.677204 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.93
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5