1-(4-methoxyphenyl)-3-methyl-4-[2-(pyridin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 530430
• 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)CCc1ncccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-15-19(23)22(17-6-8-18(24-2)9-7-17)14-13-21(15)12-10-16-5-3-4-11-20-16/h3-9,11,15H,10,12-14H2,1-2H3
• InChIKey: OITLIRYTQSKMMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.5769
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2459596
• LogD (pH = 7.4): 2.004817
• Log P: 2.031374
• 摩尔折射率: 93.0869 cm^3
• 极化性: 36.347954 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5