ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 610825
• 分子式: C23H26ClNO4
• 平均质量: 415.90984
• 单一同位素质量: 415.155036
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1OCO2)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClNO4/c1-2-27-22(26)23(14-17-6-3-4-8-19(17)24)10-12-25(13-11-23)15-18-7-5-9-20-21(18)29-16-28-20/h3-9H,2,10-16H2,1H3
• InChIKey: OZKLQNHMWCBPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8023133
• LogD (pH = 7.4): 4.463046
• Log P: 4.8521204
• 摩尔折射率: 112.269 cm^3
• 极化性: 44.23113 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5