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

• ChemBase编号: 780331
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(cc1C)C)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCn1nc(cc1C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-15-10-16(2)24(22-15)9-8-23-13-21(3,7-6-20(23)25)12-17-4-5-18-19(11-17)27-14-26-18/h4-5,10-11H,6-9,12-14H2,1-3H3
• InChIKey: LDZDZMWPMAHKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.5907488
• LogD (pH = 7.4): 2.59369
• Log P: 2.5937276
• 摩尔折射率: 113.8218 cm^3
• 极化性: 39.77671 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: 3.78
• LOG S: -5.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5