1-(4-methoxyphenyl)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-2-one

• ChemBase编号: 690977
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(=O)N(CCN(C1C)Cc1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccncc1
• InChI: InChI=1S/C18H21N3O2/c1-14-18(22)21(16-3-5-17(23-2)6-4-16)12-11-20(14)13-15-7-9-19-10-8-15/h3-10,14H,11-13H2,1-2H3
• InChIKey: AXGSRAVCGMWPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.567003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1481799
• LogD (pH = 7.4): 1.6990355
• Log P: 1.7128894
• 摩尔折射率: 88.9097 cm^3
• 极化性: 34.578907 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: 3.09
• LOG S: -2.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4