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

• ChemBase编号: 342946
• 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(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-3-22-9-8-21-18(22)12-23-13-20(2,7-6-19(23)24)11-15-4-5-16-17(10-15)26-14-25-16/h4-5,8-10H,3,6-7,11-14H2,1-2H3
• InChIKey: PQTBBJCVSYBAES-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-2-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-ethylimidazol-2-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-1H-imidazol-2-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): 1.7585891
• LogD (pH = 7.4): 2.2762117
• Log P: 2.2928689
• 摩尔折射率: 97.6279 cm^3
• 极化性: 38.019726 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: 2.93
• LOG S: -5.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5