ethyl 1-[(3-acetylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 474506
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(C(=O)C)ccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31NO4/c1-4-30-24(28)25(16-20-8-6-11-23(15-20)29-3)12-7-13-26(18-25)17-21-9-5-10-22(14-21)19(2)27/h5-6,8-11,14-15H,4,7,12-13,16-18H2,1-3H3
• InChIKey: HTDAKFBSMFVGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(3-acetylbenzyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.703499
• LogD (pH = 7.4): 3.4687762
• Log P: 4.180726
• 摩尔折射率: 118.4093 cm^3
• 极化性: 46.149803 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: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.92
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6