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

• ChemBase编号: 546360
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(C(=O)N1CCCC1)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C20H26N2O4/c1-20(12-15-5-6-16-17(11-15)26-14-25-16)7-4-10-22(13-20)19(24)18(23)21-8-2-3-9-21/h5-6,11H,2-4,7-10,12-14H2,1H3
• InChIKey: IKYZTSWWBUNYCB-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-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[oxo(pyrrolidin-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2178109
• LogD (pH = 7.4): 2.2178109
• Log P: 2.2178109
• 摩尔折射率: 96.6854 cm^3
• 极化性: 37.713528 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -5.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3