1-(3,5-dimethylphenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 704264
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CN(c2nc(C(O)C)ccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H23N3O2/c1-13-9-14(2)11-16(10-13)22-8-7-21(12-19(22)24)18-6-4-5-17(20-18)15(3)23/h4-6,9-11,15,23H,7-8,12H2,1-3H3
• InChIKey: MVHCUTHBUHQSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[6-(1-hydroxyethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.938661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.470575
• LogD (pH = 7.4): 2.9606009
• Log P: 2.9726303
• 摩尔折射率: 95.022 cm^3
• 极化性: 35.821575 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.45
• LOG S: -2.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3