ethyl 4-(2-phenoxyethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate

• ChemBase编号: 318208
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H27NO4/c1-2-29-24(28)25(17-20-30-22-11-7-4-8-12-22)15-18-26(19-16-25)23(27)14-13-21-9-5-3-6-10-21/h3-12H,2,15-20H2,1H3
• InChIKey: ABCOXXPLVFUQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(3-phenyl-2-propynoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.266482
• LogD (pH = 7.4): 4.266482
• Log P: 4.266482
• 摩尔折射率: 113.2541 cm^3
• 极化性: 44.67624 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: 4.13
• LOG S: -6.04
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7