2-(4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 358750
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(cc[nH]1)C1CCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C21H28N4O2/c26-21(25-11-1-2-12-25)16-27-19-5-3-17(4-6-19)15-24-13-8-18(9-14-24)20-7-10-22-23-20/h3-7,10,18H,1-2,8-9,11-16H2,(H,22,23)
• InChIKey: DZUADSNMSLYEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.124426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9479039
• LogD (pH = 7.4): 0.78946614
• Log P: 1.9864179
• 摩尔折射率: 106.3802 cm^3
• 极化性: 40.698395 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6