ethyl 1-(4-ethenylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 384527
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1ccc(C=C)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)C=C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO4/c1-4-19-6-10-21(11-7-19)23(27)26-16-14-25(15-17-26,24(28)30-5-2)18-20-8-12-22(29-3)13-9-20/h4,6-13H,1,5,14-18H2,2-3H3
• InChIKey: XTHIWUGQKWIVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-ethenylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-ethenylbenzoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(4-vinylbenzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5604687
• LogD (pH = 7.4): 4.5604687
• Log P: 4.5604687
• 摩尔折射率: 118.1759 cm^3
• 极化性: 45.39418 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.45
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5