1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 546303
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C25H37N3O2/c1-27-18-23(19-28-14-12-24(13-15-28)30-17-16-29-2)25(26-27)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-11,18,20,24H,3-7,12-17,19H2,1-2H3
• InChIKey: AFCPNJBALLISOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.310264
• LogD (pH = 7.4): 2.9816039
• Log P: 4.404778
• 摩尔折射率: 133.9789 cm^3
• 极化性: 48.87059 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7