[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 447725
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cn(nc1C)CC)CC1CCN(CC1)C
• InChI: InChI=1S/C23H36N4O/c1-5-27-18-22(19(2)24-27)17-26(16-21-10-13-25(3)14-11-21)15-12-20-6-8-23(28-4)9-7-20/h6-9,18,21H,5,10-17H2,1-4H3
• InChIKey: OGPMZCIWRQGGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.532483
• LogD (pH = 7.4): -0.8818228
• Log P: 3.1735506
• 摩尔折射率: 128.9441 cm^3
• 极化性: 45.289806 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: 3.36
• LOG S: -3.52
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7