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

• ChemBase编号: 754016
• 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)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-3-19-22-8-9-23(19)10-11-24-14-21(2,7-6-20(24)25)13-16-4-5-17-18(12-16)27-15-26-17/h4-5,8-9,12H,3,6-7,10-11,13-15H2,1-2H3
• InChIKey: JOOVQZASFJEOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-ethylimidazol-1-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-ethyl-1H-imidazol-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): 1.7707734
• LogD (pH = 7.4): 2.568841
• Log P: 2.7637427
• 摩尔折射率: 102.0963 cm^3
• 极化性: 39.862766 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: 3.09
• LOG S: -5.59
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6