2-(4-chloro-2-methylphenoxy)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 394688
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)C(Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-4-15-12-22-23-19(15)16-7-9-24(10-8-16)20(25)14(3)26-18-6-5-17(21)11-13(18)2/h5-6,11-12,14,16H,4,7-10H2,1-3H3,(H,22,23)
• InChIKey: IQBMACDGRSVJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.276009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9954708
• LogD (pH = 7.4): 3.9956067
• Log P: 3.9956083
• 摩尔折射率: 104.631 cm^3
• 极化性: 39.85641 Å^3
• 极化表面积: 58.22 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: 3.85
• LOG S: -5.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4