[(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 335107
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(cn(nc1)CC)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C22H34N4O/c1-4-26-18-20(14-23-26)16-24(2)15-19-8-7-12-25(17-19)13-11-21-9-5-6-10-22(21)27-3/h5-6,9-10,14,18-19H,4,7-8,11-13,15-17H2,1-3H3
• InChIKey: FJEQPRKXKOSDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9882872
• LogD (pH = 7.4): 0.72891146
• Log P: 3.0837374
• 摩尔折射率: 124.2538 cm^3
• 极化性: 43.528458 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7