1-(4-methoxyphenyl)-3-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 666626
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cccc(n1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-5-4-6-16(20-14)13-21-11-12-22(19(23)15(21)2)17-7-9-18(24-3)10-8-17/h4-10,15H,11-13H2,1-3H3
• InChIKey: JMPIALZBOUHVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565216
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7060603
• LogD (pH = 7.4): 1.9221649
• Log P: 1.9257315
• 摩尔折射率: 92.979 cm^3
• 极化性: 36.345642 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.9
• LOG S: -1.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4