1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenyl)piperidine

• ChemBase编号: 514772
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-3-7-17(12-16)19-9-5-11-26(15-19)23(27)22-14-21(24-25-22)18-8-4-10-20(13-18)28-2/h3-4,6-8,10,12-14,19H,5,9,11,15H2,1-2H3,(H,24,25)
• InChIKey: GMCHTJAHGLOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-3-(3-methylphenyl)piperidine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-(3-methylphenyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.331414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.233313
• LogD (pH = 7.4): 4.22846
• Log P: 4.2333922
• 摩尔折射率: 111.4719 cm^3
• 极化性: 43.300167 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: 3.03
• LOG S: -4.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4