ethyl 1-[1-(4-chlorophenyl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 839207
• 分子式: C20H30ClNO3
• 平均质量: 367.9101
• 单一同位素质量: 367.19142151
• SMILES: N1(C(Cc2ccc(Cl)cc2)C)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(Cc1ccc(cc1)Cl)C)C(=O)OCC
• InChI: InChI=1S/C20H30ClNO3/c1-4-25-19(23)20(11-14-24-3)9-12-22(13-10-20)16(2)15-17-5-7-18(21)8-6-17/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: SARXXAALOBKCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(4-chlorophenyl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(4-chlorophenyl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(4-chlorophenyl)-1-methylethyl]-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): 0.9765142
• LogD (pH = 7.4): 2.6797712
• Log P: 4.006767
• 摩尔折射率: 102.2608 cm^3
• 极化性: 40.148212 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.98
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6