1-(4-methylphenyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 629090
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H21N3O2/c1-15-2-5-17(6-3-15)22-13-12-21(14-19(22)24)18(23)7-4-16-8-10-20-11-9-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3
• InChIKey: XEXCMGFUGFPKAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4799819
• LogD (pH = 7.4): 1.5948066
• Log P: 1.5965476
• 摩尔折射率: 91.9753 cm^3
• 极化性: 35.351685 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.66
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4