1-(2-methoxypyridine-4-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 327767
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc(ncc2)OC)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-4-6-17(7-5-14)21-10-11-22(15(2)13-21)19(23)16-8-9-20-18(12-16)24-3/h4-9,12,15H,10-11,13H2,1-3H3
• InChIKey: DISYWYYUGOUFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-(2-methoxyisonicotinoyl)-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1446333
• LogD (pH = 7.4): 3.1584098
• Log P: 3.1585882
• 摩尔折射率: 95.5582 cm^3
• 极化性: 35.760822 Å^3
• 极化表面积: 45.67 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: 2.57
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3