1-methyl-4-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 850240
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]cc1C)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H22N4/c1-13-10-17-16(18-13)12-20-9-8-19(2)15(11-20)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: YFLYAISNYCXIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2734718
• LogD (pH = 7.4): 0.9293153
• Log P: 1.632069
• 摩尔折射率: 81.8069 cm^3
• 极化性: 31.893429 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.38
• LOG S: -1.34
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3