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

• ChemBase编号: 389135
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)c1cc(C#C)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)C#C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClNO3/c1-3-18-6-5-7-20(16-18)22(27)26-14-12-24(13-15-26,23(28)29-4-2)17-19-8-10-21(25)11-9-19/h1,5-11,16H,4,12-15,17H2,2H3
• InChIKey: UHXJIBZAQCWOGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7363176
• LogD (pH = 7.4): 4.7363176
• Log P: 4.7363176
• 摩尔折射率: 112.0035 cm^3
• 极化性: 43.802288 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.75
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5