ethyl 4-[(2-chlorophenyl)methyl]-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 572990
• 分子式: C26H30ClNO3
• 平均质量: 439.9743
• 单一同位素质量: 439.19142151
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)(Cc1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C26H30ClNO3/c1-2-31-25(30)26(19-23-8-3-4-9-24(23)27)14-16-28(17-15-26)20-22-12-10-21(11-13-22)7-5-6-18-29/h3-4,8-13,29H,2,6,14-20H2,1H3
• InChIKey: KMIHLVPELWNMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-4-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): 2.6500795
• LogD (pH = 7.4): 4.42278
• Log P: 5.2240424
• 摩尔折射率: 123.7049 cm^3
• 极化性: 48.6378 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8