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

• ChemBase编号: 592608
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(C(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-13-15(2)23(21-14)16(3)20(24)22-11-9-17(10-12-22)26-19-8-6-5-7-18(19)25-4/h5-8,13,16-17H,9-12H2,1-4H3
• InChIKey: QURTUADFGTVXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9113793
• LogD (pH = 7.4): 1.9137046
• Log P: 1.9137344
• 摩尔折射率: 111.3441 cm^3
• 极化性: 38.667248 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5