1-[(6-chloropyridin-3-yl)methyl]-2-methyl-4-phenylpiperazine

• ChemBase编号: 794829
• 分子式: C17H20ClN3
• 平均质量: 301.8138
• 单一同位素质量: 301.13457534
• SMILES: N1(CC(N(Cc2cnc(Cl)cc2)CC1)C)c1ccccc1
• Canonical SMILES: CC1CN(CCN1Cc1ccc(nc1)Cl)c1ccccc1
• InChI: InChI=1S/C17H20ClN3/c1-14-12-21(16-5-3-2-4-6-16)10-9-20(14)13-15-7-8-17(18)19-11-15/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: TYOOPHNJCQUTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-4-phenylpiperazine
• 别名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.258671
• LogD (pH = 7.4): 3.5557568
• Log P: 3.6760068
• 摩尔折射率: 89.2773 cm^3
• 极化性: 33.939236 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3