5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-2-one

• ChemBase编号: 733964
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1n(ncc1)C
• Canonical SMILES: O=C1CCC(CN1CCc1ccnn1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-20(12-15-3-4-17-18(11-15)26-14-25-17)8-5-19(24)23(13-20)10-7-16-6-9-21-22(16)2/h3-4,6,9,11H,5,7-8,10,12-14H2,1-2H3
• InChIKey: LZIDHIKCXYEEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1653905
• LogD (pH = 7.4): 2.1655078
• Log P: 2.1655092
• 摩尔折射率: 109.3471 cm^3
• 极化性: 38.01465 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: 2.74
• LOG S: -5.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5