4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 651123
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(ccs2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H23N3O2S/c1-14-8-11-27-20(14)21(25)24-9-6-15(7-10-24)19-18(13-22-23-19)16-4-3-5-17(12-16)26-2/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: PRHXFXVVDLHIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(3-methyl-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6044497
• LogD (pH = 7.4): 3.6045148
• Log P: 3.6045158
• 摩尔折射率: 108.8878 cm^3
• 极化性: 41.92903 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.04
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4