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

• ChemBase编号: 695755
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(nc(c1)C)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cc(nn1C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-14-8-16(22(3)21-14)11-23-12-20(2,7-6-19(23)24)10-15-4-5-17-18(9-15)26-13-25-17/h4-5,8-9H,6-7,10-13H2,1-3H3
• InChIKey: XHHQXBNXORTRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2360733
• LogD (pH = 7.4): 2.236909
• Log P: 2.2369196
• 摩尔折射率: 109.0732 cm^3
• 极化性: 37.93413 Å^3
• 极化表面积: 56.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.12
• 极化表面积: 56.59 Å^2