1-(pyridin-3-yl)-4-(2,4,5-trimethylbenzoyl)piperazine

• ChemBase编号: 369759
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCN(CC1)c1cccnc1)C
• InChI: InChI=1S/C19H23N3O/c1-14-11-16(3)18(12-15(14)2)19(23)22-9-7-21(8-10-22)17-5-4-6-20-13-17/h4-6,11-13H,7-10H2,1-3H3
• InChIKey: KSIFSQDMZMJVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• IUPAC传统名: 1-(pyridin-3-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• 别名: 1-(3-pyridinyl)-4-(2,4,5-trimethylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0442944
• LogD (pH = 7.4): 3.3263526
• Log P: 3.3320699
• 摩尔折射率: 94.4451 cm^3
• 极化性: 34.927414 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2