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

• ChemBase编号: 412995
• 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(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cn(nc1C)CC)C
• InChI: InChI=1S/C23H36N4O/c1-5-27-18-22(19(2)24-27)17-25(3)16-20-10-13-26(14-11-20)15-12-21-8-6-7-9-23(21)28-4/h6-9,18,20H,5,10-17H2,1-4H3
• InChIKey: DTMBIGPBDZZDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-ethyl-3-methyl-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): -3.022124
• LogD (pH = 7.4): 0.1495443
• Log P: 3.1735506
• 摩尔折射率: 128.9441 cm^3
• 极化性: 45.29136 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: -3.43
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7