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

• ChemBase编号: 461961
• 分子式: C22H41N5O
• 平均质量: 391.59384
• 单一同位素质量: 391.33111096
• SMILES: c1(cn(nc1)CC)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H41N5O/c1-4-26-10-6-7-22(26)19-25(17-21-15-23-27(5-2)18-21)16-20-8-11-24(12-9-20)13-14-28-3/h15,18,20,22H,4-14,16-17,19H2,1-3H3
• InChIKey: FDENXPXCOQMATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-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): -5.195246
• LogD (pH = 7.4): -2.0463414
• Log P: 1.980759
• 摩尔折射率: 129.5442 cm^3
• 极化性: 45.86431 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: 2.82
• LOG S: 0.26
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8