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

• ChemBase编号: 847964
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H35N3O/c1-26-16-23(17-27-14-12-19(13-15-27)18-28-2)24(25-26)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-11,16,19-20H,3-7,12-15,17-18H2,1-2H3
• InChIKey: NISKOYKUTONFIK-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6954349
• LogD (pH = 7.4): 3.273427
• Log P: 4.9123545
• 摩尔折射率: 127.7534 cm^3
• 极化性: 46.36548 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.7
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5