1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 775213
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(C(=O)C)cc(CN(Cc2c(cncc2)C)C)ccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H20N2O/c1-13-10-18-8-7-17(13)12-19(3)11-15-5-4-6-16(9-15)14(2)20/h4-10H,11-12H2,1-3H3
• InChIKey: SQGIAHQEPFODQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6485074
• LogD (pH = 7.4): 2.2182372
• Log P: 2.4925122
• 摩尔折射率: 82.5004 cm^3
• 极化性: 31.592457 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.13
• LOG S: -0.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5