[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 674860
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c(n(nc1)CC)C)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cnn(c1C)CC)C
• InChI: InChI=1S/C23H36N4O/c1-5-27-19(2)22(16-24-27)18-25(3)17-21-11-14-26(15-12-21)13-10-20-6-8-23(28-4)9-7-20/h6-9,16,21H,5,10-15,17-18H2,1-4H3
• InChIKey: XOQLNTLYCLKLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-({1-[2-(4-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): -3.0603185
• LogD (pH = 7.4): -0.01152214
• Log P: 3.241742
• 摩尔折射率: 129.5023 cm^3
• 极化性: 45.291306 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: -3.18
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7