[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 587688
• 分子式: C23H43N5O
• 平均质量: 405.62042
• 单一同位素质量: 405.34676102
• SMILES: c1([nH]c(nc1C)CC)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]c(nc1C)CC)CC1CCCN1CC
• InChI: InChI=1S/C23H43N5O/c1-5-23-24-19(3)22(25-23)18-27(17-21-8-7-11-28(21)6-2)16-20-9-12-26(13-10-20)14-15-29-4/h20-21H,5-18H2,1-4H3,(H,24,25)
• InChIKey: FLCCHFVNWOVSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.4634285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8100986
• LogD (pH = 7.4): -2.0968578
• Log P: 1.9525928
• 摩尔折射率: 122.3836 cm^3
• 极化性: 47.641273 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.13
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 8