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

• ChemBase编号: 444021
• 分子式: C27H33NO4
• 平均质量: 435.55522
• 单一同位素质量: 435.24095854
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(C#CCCO)cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C27H33NO4/c1-3-32-26(30)27(19-24-9-6-10-25(18-24)31-2)15-7-16-28(21-27)20-23-13-11-22(12-14-23)8-4-5-17-29/h6,9-14,18,29H,3,5,7,15-17,19-21H2,1-2H3
• InChIKey: OEZZOSIZMKITRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4636321
• LogD (pH = 7.4): 3.0956492
• Log P: 4.6182337
• 摩尔折射率: 125.2093 cm^3
• 极化性: 49.29565 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8