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

• ChemBase编号: 585685
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(n(ccn1)C)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nccn1C)CC1CCCN1CC
• InChI: InChI=1S/C21H39N5O/c1-4-26-10-5-6-20(26)17-25(18-21-22-9-13-23(21)2)16-19-7-11-24(12-8-19)14-15-27-3/h9,13,19-20H,4-8,10-12,14-18H2,1-3H3
• InChIKey: QYAPIMOYSHHNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6620936
• LogD (pH = 7.4): -2.334414
• Log P: 1.3744634
• 摩尔折射率: 113.0707 cm^3
• 极化性: 44.02832 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: 0.91
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8