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

• ChemBase编号: 403273
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c([nH]nc1C)C)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCc1c(C)n[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-14-17(15(2)23-22-14)7-9-24-12-21(3,8-6-20(24)25)11-16-4-5-18-19(10-16)27-13-26-18/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: OVKHCGOCKSLSCB-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-4-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.678072
• LogD (pH = 7.4): 2.6814222
• Log P: 2.681465
• 摩尔折射率: 103.8844 cm^3
• 极化性: 39.775433 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.81
• LOG S: -5.64
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5