1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 344149
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-21(12-15-6-7-17-18(11-15)27-14-26-17)8-4-10-23(13-21)20(25)19(24)16-5-3-9-22(16)2/h3,5-7,9,11H,4,8,10,12-14H2,1-2H3
• InChIKey: YYCRGBZYBIZFMD-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-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1494043
• LogD (pH = 7.4): 3.1494043
• Log P: 3.1494043
• 摩尔折射率: 100.8789 cm^3
• 极化性: 38.973663 Å^3
• 极化表面积: 60.77 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: 2.37
• LOG S: -5.36
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4