1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 537277
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-18-9-6-7-16(13-18)19-14-20(23-22-19)21(26)25-12-3-2-8-17(25)15-24-10-4-5-11-24/h6-7,9,13-14,17H,2-5,8,10-12,15H2,1H3,(H,22,23)
• InChIKey: FYENGIJMNNULKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42696658
• LogD (pH = 7.4): 1.216019
• Log P: 2.3010116
• 摩尔折射率: 107.0944 cm^3
• 极化性: 41.931927 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5