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

• ChemBase编号: 709718
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1cnc(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-16(2)24(13-22-15)11-20(25)23-8-4-7-21(3,12-23)10-17-5-6-18-19(9-17)27-14-26-18/h5-6,9,13H,4,7-8,10-12,14H2,1-3H3
• InChIKey: HNYIITOQVADPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(4,5-dimethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(4,5-dimethylimidazol-1-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3717735
• LogD (pH = 7.4): 2.174455
• Log P: 2.3227222
• 摩尔折射率: 102.8255 cm^3
• 极化性: 39.786808 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4