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

• ChemBase编号: 387195
• 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(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C22H34N4O/c1-4-26-18-20(15-23-26)17-24(2)16-19-9-12-25(13-10-19)14-11-21-7-5-6-8-22(21)27-3/h5-8,15,18-19H,4,9-14,16-17H2,1-3H3
• InChIKey: XRWXRRCBCRTEJZ-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-4-yl}methyl)methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-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): -3.1258647
• LogD (pH = 7.4): 0.062360622
• Log P: 3.0421805
• 摩尔折射率: 124.3526 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: -2.95
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7