ethyl 3-benzyl-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 324115
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(C#CCCO)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C26H31NO3/c1-2-30-25(29)26(19-23-10-4-3-5-11-23)16-8-17-27(21-26)20-24-14-12-22(13-15-24)9-6-7-18-28/h3-5,10-15,28H,2,7-8,16-21H2,1H3
• InChIKey: ZJBJVFHBQXWQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5677774
• LogD (pH = 7.4): 3.1543686
• Log P: 4.775905
• 摩尔折射率: 118.7461 cm^3
• 极化性: 46.790504 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8