ethyl 1-[(3-acetylphenyl)methyl]-3-benzylpiperidine-3-carboxylate

• ChemBase编号: 662403
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(C(=O)C)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H29NO3/c1-3-28-23(27)24(16-20-9-5-4-6-10-20)13-8-14-25(18-24)17-21-11-7-12-22(15-21)19(2)26/h4-7,9-12,15H,3,8,13-14,16-18H2,1-2H3
• InChIKey: KYQHDWBVZXYREI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7739575
• LogD (pH = 7.4): 3.5462031
• Log P: 4.338397
• 摩尔折射率: 111.9461 cm^3
• 极化性: 43.64298 Å^3
• 极化表面积: 46.61 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: 4.87
• LOG S: -3.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6