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

• ChemBase编号: 534472
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: n1(ncc(c1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C27H36N4O2/c1-29(20-24-18-28-31(21-24)26-6-4-5-7-27(26)33-3)19-23-13-16-30(17-14-23)15-12-22-8-10-25(32-2)11-9-22/h4-11,18,21,23H,12-17,19-20H2,1-3H3
• InChIKey: QAGURRJJXMOBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0322263
• LogD (pH = 7.4): 1.0590844
• Log P: 4.18566
• 摩尔折射率: 135.5255 cm^3
• 极化性: 52.733025 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.03
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8