ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate

• ChemBase编号: 655364
• 分子式: C24H28ClNO4
• 平均质量: 429.93642
• 单一同位素质量: 429.17068606
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCOc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClNO4/c1-2-29-23(28)24(18-19-8-10-20(25)11-9-19)13-15-26(16-14-24)22(27)12-17-30-21-6-4-3-5-7-21/h3-11H,2,12-18H2,1H3
• InChIKey: QTJJDYVCADUBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(3-phenoxypropanoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4852242
• LogD (pH = 7.4): 4.4852242
• Log P: 4.4852242
• 摩尔折射率: 116.8222 cm^3
• 极化性: 45.811512 Å^3
• 极化表面积: 55.84 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: 4.63
• LOG S: -4.43
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7