4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 486044
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-6-4-5-7-16(15)18-9-8-17(19(21-18)22(2)3)20(26)24-12-10-23(14-25)11-13-24/h4-9,14H,10-13H2,1-3H3
• InChIKey: VSEBHDYNZSPOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2930384
• LogD (pH = 7.4): 2.3274226
• Log P: 2.3278794
• 摩尔折射率: 103.1512 cm^3
• 极化性: 39.486485 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.42
• LOG S: -2.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2