ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 464932
• 分子式: C26H31NO5
• 平均质量: 437.52804
• 单一同位素质量: 437.2202231
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C26H31NO5/c1-4-17-32-23-8-6-7-21(18-23)24(28)27-15-13-26(14-16-27,25(29)31-5-2)19-20-9-11-22(30-3)12-10-20/h4,6-12,18H,1,5,13-17,19H2,2-3H3
• InChIKey: WTIMIVHZFSZTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-(allyloxy)benzoyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.397345
• LogD (pH = 7.4): 4.397345
• Log P: 4.397345
• 摩尔折射率: 124.1155 cm^3
• 极化性: 47.840244 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.47
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7