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

• ChemBase编号: 714898
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1(cn(nc1)C)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cnn(c1)C
• InChI: InChI=1S/C21H39N5O/c1-4-26-9-5-6-21(26)18-25(17-20-14-22-23(2)15-20)16-19-7-10-24(11-8-19)12-13-27-3/h14-15,19,21H,4-13,16-18H2,1-3H3
• InChIKey: SRSVPSQINNBBKN-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-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.5538735
• LogD (pH = 7.4): -2.4052413
• Log P: 1.6239511
• 摩尔折射率: 124.7956 cm^3
• 极化性: 44.020653 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: 2.29
• LOG S: 0.68
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8