ethyl 4-[(2-chlorophenyl)methyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate

• ChemBase编号: 702013
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C#Cc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H24ClNO3/c1-2-29-23(28)24(18-20-10-6-7-11-21(20)25)14-16-26(17-15-24)22(27)13-12-19-8-4-3-5-9-19/h3-11H,2,14-18H2,1H3
• InChIKey: XUSTUFXAVPGDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(3-phenyl-2-propynoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.106858
• LogD (pH = 7.4): 5.106858
• Log P: 5.106858
• 摩尔折射率: 111.9653 cm^3
• 极化性: 44.021904 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.73
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5