5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 818123
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(nc1)CC)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCn1ncc(c1C)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-4-24-15(2)17(11-22-24)12-23-13-21(3,8-7-20(23)25)10-16-5-6-18-19(9-16)27-14-26-18/h5-6,9,11H,4,7-8,10,12-14H2,1-3H3
• InChIKey: OSWAYPWXHRFAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7416935
• LogD (pH = 7.4): 2.7419147
• Log P: 2.7419176
• 摩尔折射率: 114.5025 cm^3
• 极化性: 39.773098 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: 3.19
• LOG S: -5.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5