3-methoxy-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 607723
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCOC)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14-5-7-15(8-6-14)17-12-20-21-19(17)16-4-3-10-22(13-16)18(23)9-11-24-2/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H,20,21)
• InChIKey: UGFSNSLVSYYOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0995128
• LogD (pH = 7.4): 2.0995781
• Log P: 2.099579
• 摩尔折射率: 95.9182 cm^3
• 极化性: 37.599155 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: 2.81
• LOG S: -3.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5