1-[(2-methoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 668983
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C19H28N4O/c1-16(2)23-15-20-12-18(23)14-22-10-8-21(9-11-22)13-17-6-4-5-7-19(17)24-3/h4-7,12,15-16H,8-11,13-14H2,1-3H3
• InChIKey: UVJIYZAEOSNONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-isopropylimidazol-4-yl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
• 别名: 1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-4-(2-methoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12750235
• LogD (pH = 7.4): 1.7140895
• Log P: 2.127154
• 摩尔折射率: 98.623 cm^3
• 极化性: 38.07582 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6