[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 719855
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCN(CC1)CCc1ccccc1OC)C)C
• InChI: InChI=1S/C23H36N4O/c1-5-23-24-18(2)21(25-23)17-26(3)16-19-10-13-27(14-11-19)15-12-20-8-6-7-9-22(20)28-4/h6-9,19H,5,10-17H2,1-4H3,(H,24,25)
• InChIKey: CEFPVRDUEOKMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.463692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4324148
• LogD (pH = 7.4): 0.13578968
• Log P: 3.0140142
• 摩尔折射率: 117.192 cm^3
• 极化性: 45.30589 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.88
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7