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

• ChemBase编号: 712470
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N4O2/c1-30(20-24-18-28-29-27(24)23-6-10-26(33-3)11-7-23)19-22-13-16-31(17-14-22)15-12-21-4-8-25(32-2)9-5-21/h4-11,18,22H,12-17,19-20H2,1-3H3,(H,28,29)
• InChIKey: SDTSBRFKPRHTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl){[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.527717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.11378
• LogD (pH = 7.4): 0.6182493
• Log P: 4.437101
• 摩尔折射率: 135.6154 cm^3
• 极化性: 53.42407 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -3.36
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8