2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 838977
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-4-19-15(2)22-24(16(19)3)14-20(25)23-12-8-11-18(13-23)21-17-9-6-5-7-10-17/h5-7,9-10,18,21H,4,8,11-14H2,1-3H3
• InChIKey: DAZBSNQMZPPVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4956567
• LogD (pH = 7.4): 2.5477803
• Log P: 2.5484838
• 摩尔折射率: 113.539 cm^3
• 极化性: 38.37028 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5