1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

• ChemBase编号: 662203
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O/c1-16-6-7-19(13-17(16)2)21-20(14-22-23-21)15-24-10-8-18(9-11-24)5-4-12-25-3/h6-7,13-14,18H,4-5,8-12,15H2,1-3H3,(H,22,23)
• InChIKey: WNNOQSNXEBEFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• 别名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.508254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2315133
• LogD (pH = 7.4): 2.7338908
• Log P: 4.5117154
• 摩尔折射率: 105.7072 cm^3
• 极化性: 41.571236 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -3.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6