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

• ChemBase编号: 581962
• 分子式: C22H41N5O
• 平均质量: 391.59384
• 单一同位素质量: 391.33111096
• SMILES: c1(n(ccn1)CC)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nccn1CC)CC1CCCN1CC
• InChI: InChI=1S/C22H41N5O/c1-4-26-11-6-7-21(26)18-25(19-22-23-10-14-27(22)5-2)17-20-8-12-24(13-9-20)15-16-28-3/h10,14,20-21H,4-9,11-13,15-19H2,1-3H3
• InChIKey: NKEKXZXYLQWMSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2922997
• LogD (pH = 7.4): -1.975961
• Log P: 1.7312714
• 摩尔折射率: 117.8193 cm^3
• 极化性: 45.87192 Å^3
• 极化表面积: 36.77 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: 0.6
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8