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

• ChemBase编号: 552388
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)c1ccccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3/c1-15-7-6-10-17(19-15)13-21-12-11-20(2)18(14-21)16-8-4-3-5-9-16/h3-10,18H,11-14H2,1-2H3
• InChIKey: VTXDCMFQXRPPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-phenylpiperazine
• 别名: 1-methyl-4-[(6-methylpyridin-2-yl)methyl]-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03472389
• LogD (pH = 7.4): 1.7757235
• Log P: 2.541172
• 摩尔折射率: 86.846 cm^3
• 极化性: 34.21514 Å^3
• 极化表面积: 19.37 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: 1.49
• LOG S: -0.22
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3