1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 631416
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(CC(N(Cc2nc[nH]c2)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O/c1-13-10-20(15-3-5-16(21-2)6-4-15)8-7-19(13)11-14-9-17-12-18-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: DSZONWYKOOKTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.9084835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5072802
• LogD (pH = 7.4): 1.7263805
• Log P: 1.874788
• 摩尔折射率: 84.4639 cm^3
• 极化性: 32.238 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.32
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4