ethyl 3-[(2-fluorophenyl)methyl]-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 485231
• 分子式: C25H30FNO3S
• 平均质量: 443.5740032
• 单一同位素质量: 443.19304305
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C25H30FNO3S/c1-4-30-23(28)25(16-19-8-5-6-9-22(19)26)13-7-15-27(18-25)17-21-11-10-20(31-21)12-14-24(2,3)29/h5-6,8-11,29H,4,7,13,15-18H2,1-3H3
• InChIKey: CMTNLHALUZTZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.619051
• LogD (pH = 7.4): 4.388135
• Log P: 5.3724184
• 摩尔折射率: 119.9385 cm^3
• 极化性: 46.941936 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7