4-[(6-methylpyridin-2-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 631657
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: N1(C(=O)CN(Cc2nc(ccc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c1-14-6-5-7-15(18-14)12-19-10-11-20(17(21)13-19)16-8-3-2-4-9-16/h2-9H,10-13H2,1H3
• InChIKey: MJZZZYBPTNDBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-2-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(6-methylpyridin-2-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(6-methyl-2-pyridinyl)methyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531187
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3385861
• LogD (pH = 7.4): 1.5119244
• Log P: 1.5146385
• 摩尔折射率: 82.0219 cm^3
• 极化性: 31.994183 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.59
• LOG S: -1.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3