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

• ChemBase编号: 560620
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cscc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H23N3OS/c1-24-18-4-2-3-17(11-18)19-12-21-22-20(19)16-5-8-23(9-6-16)13-15-7-10-25-14-15/h2-4,7,10-12,14,16H,5-6,8-9,13H2,1H3,(H,21,22)
• InChIKey: MGCGZYIVJFIUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45391735
• LogD (pH = 7.4): 2.0908632
• Log P: 3.6020591
• 摩尔折射率: 103.7334 cm^3
• 极化性: 40.627144 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.69
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4