ethyl 1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 406557
• 分子式: C22H28ClNO4
• 平均质量: 405.91502
• 单一同位素质量: 405.17068606
• SMILES: c1(oc(cc1)CN1CCC(C(=O)OCC)(CC1)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(o1)c1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C22H28ClNO4/c1-3-27-21(25)22(12-15-26-2)10-13-24(14-11-22)16-17-8-9-20(28-17)18-6-4-5-7-19(18)23/h4-9H,3,10-16H2,1-2H3
• InChIKey: YNVNGJDIWUPTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(2-chlorophenyl)-2-furyl]methyl}-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3677895
• LogD (pH = 7.4): 3.139867
• Log P: 3.929004
• 摩尔折射率: 110.4916 cm^3
• 极化性: 44.37046 Å^3
• 极化表面积: 51.91 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: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.98
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6