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

• ChemBase编号: 422073
• 分子式: C22H33ClN4
• 平均质量: 388.97722
• 单一同位素质量: 388.23937476
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C22H33ClN4/c1-4-22-24-17(2)21(25-22)16-26(3)15-19-10-13-27(14-11-19)12-9-18-5-7-20(23)8-6-18/h5-8,19H,4,9-16H2,1-3H3,(H,24,25)
• InChIKey: CERIDMFGJBZKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7321656
• LogD (pH = 7.4): 0.7340973
• Log P: 3.7757304
• 摩尔折射率: 115.5336 cm^3
• 极化性: 44.63389 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.52
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7