[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 490918
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C23H36N4O/c1-5-23-24-18(2)22(25-23)17-26(3)15-20-7-6-13-27(16-20)14-12-19-8-10-21(28-4)11-9-19/h8-11,20H,5-7,12-17H2,1-4H3,(H,24,25)
• InChIKey: LKLCHMFYPKSUSD-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-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.463698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3289053
• LogD (pH = 7.4): 0.42077336
• Log P: 3.055571
• 摩尔折射率: 117.0932 cm^3
• 极化性: 45.304337 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: -3.78
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7