3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 569854
• 分子式: C20H23N3S
• 平均质量: 337.48172
• 单一同位素质量: 337.16126875
• SMILES: c1(c(C2CN(Cc3cscc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C20H23N3S/c1-15-5-2-3-7-18(15)19-11-21-22-20(19)17-6-4-9-23(13-17)12-16-8-10-24-14-16/h2-3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1H3,(H,21,22)
• InChIKey: HOALIXAEBHDZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.417179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9929255
• LogD (pH = 7.4): 2.4281878
• Log P: 4.3147087
• 摩尔折射率: 102.2126 cm^3
• 极化性: 39.89977 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.93
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4