3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 384748
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-15(2)21-22-17(14)8-9-20(24)23-12-10-16(11-13-23)26-19-7-5-4-6-18(19)25-3/h4-7,16H,8-13H2,1-3H3,(H,21,22)
• InChIKey: KJFPJHIYBYHWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0813558
• LogD (pH = 7.4): 2.0815918
• Log P: 2.081595
• 摩尔折射率: 101.4841 cm^3
• 极化性: 38.669537 Å^3
• 极化表面积: 67.45 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: 2.98
• LOG S: -4.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6