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

• ChemBase编号: 462530
• 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)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-3-22-13-21-10-16(22)11-23-12-20(2,7-6-19(23)24)9-15-4-5-17-18(8-15)26-14-25-17/h4-5,8,10,13H,3,6-7,9,11-12,14H2,1-2H3
• InChIKey: PAYNYGFCMMJJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-ethylimidazol-4-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-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): 1.6640792
• LogD (pH = 7.4): 2.1070578
• Log P: 2.1397035
• 摩尔折射率: 98.1784 cm^3
• 极化性: 38.01888 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: 2.35
• LOG S: -5.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5