3-(2-methoxyphenyl)-1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 423478
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n[nH]cc1C)C1CCN(C(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-13-20-21-19(14)16-9-11-22(12-10-16)18(23)8-7-15-5-3-4-6-17(15)24-2/h3-6,13,16H,7-12H2,1-2H3,(H,20,21)
• InChIKey: HKEQMMPWTVURNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7568955
• LogD (pH = 7.4): 2.7569778
• Log P: 2.7569788
• 摩尔折射率: 95.1617 cm^3
• 极化性: 36.22083 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: 2.97
• LOG S: -4.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5