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

• ChemBase编号: 676203
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(cn(nc1)CC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnn(c1)CC)Cc1ccncc1
• InChI: InChI=1S/C21H33N5O/c1-3-26-18-21(14-23-26)17-25(15-19-4-8-22-9-5-19)16-20-6-10-24(11-7-20)12-13-27-2/h4-5,8-9,14,18,20H,3,6-7,10-13,15-17H2,1-2H3
• InChIKey: IORMIMXJSUWRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.066441
• LogD (pH = 7.4): -0.7894625
• Log P: 1.6465427
• 摩尔折射率: 122.021 cm^3
• 极化性: 42.70582 Å^3
• 极化表面积: 46.42 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: 1.48
• LOG S: -0.87
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8