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

• ChemBase编号: 481615
• 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)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-15-11-21-23(12-15)8-7-22-13-20(2,6-5-19(22)24)10-16-3-4-17-18(9-16)26-14-25-17/h3-4,9,11-12H,5-8,10,13-14H2,1-2H3
• InChIKey: WSHMVRWETGBJHO-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-(4-methyl-1H-pyrazol-1-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methyl-1H-pyrazol-1-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): 2.7760966
• LogD (pH = 7.4): 2.776216
• Log P: 2.7762175
• 摩尔折射率: 109.1218 cm^3
• 极化性: 38.018696 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: 3.32
• LOG S: -5.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5