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

• ChemBase编号: 666167
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-3-8-24-13-17(11-22-24)12-23-14-21(2,7-6-20(23)25)10-16-4-5-18-19(9-16)27-15-26-18/h4-5,9,11,13H,3,6-8,10,12,14-15H2,1-2H3
• InChIKey: HVLGTPOVGNAXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0648038
• LogD (pH = 7.4): 3.0648777
• Log P: 3.0648787
• 摩尔折射率: 113.8768 cm^3
• 极化性: 39.850872 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.59
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6