ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 736459
• 分子式: C20H29NO6
• 平均质量: 379.44736
• 单一同位素质量: 379.19948765
• SMILES: C1(C(=O)OCC)(CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(OC)c2c(c1)OCO2)C(=O)OCC
• InChI: InChI=1S/C20H29NO6/c1-4-25-19(22)20(7-9-23-2)6-5-8-21(13-20)12-15-10-16(24-3)18-17(11-15)26-14-27-18/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: RXTJQVBMPOFTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22905767
• LogD (pH = 7.4): 1.5422597
• Log P: 2.3189557
• 摩尔折射率: 100.3583 cm^3
• 极化性: 39.69681 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.03
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5