4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 831110
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N4O3/c1-20-17-13-15(7-8-21-17)19(25)23-11-9-22(10-12-23)18(24)14-3-5-16(26-2)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,20,21)
• InChIKey: WGUIBIXFTILVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8029153
• LogD (pH = 7.4): 0.89007676
• Log P: 0.89131856
• 摩尔折射率: 100.7352 cm^3
• 极化性: 36.849834 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4