1-(cyclopropylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 721052
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC2CC2)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)CC1CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-15-18(21-19(20-15)17-5-3-2-4-6-17)14-23-11-9-22(10-12-23)13-16-7-8-16/h2-6,16H,7-14H2,1H3,(H,20,21)
• InChIKey: NCYUJHIVIPMROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7222345
• LogD (pH = 7.4): 1.423504
• Log P: 2.729673
• 摩尔折射率: 105.2767 cm^3
• 极化性: 37.383823 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.68
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5