ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 665753
• 分子式: C27H30FNO4
• 平均质量: 451.5298032
• 单一同位素质量: 451.21588667
• SMILES: C1(CN(C(=O)c2cc(C#CC(O)(C)C)ccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H30FNO4/c1-4-33-25(31)27(18-21-9-11-23(28)12-10-21)14-6-16-29(19-27)24(30)22-8-5-7-20(17-22)13-15-26(2,3)32/h5,7-12,17,32H,4,6,14,16,18-19H2,1-3H3
• InChIKey: CJICQDLIVAMTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.683693
• LogD (pH = 7.4): 4.683693
• Log P: 4.683693
• 摩尔折射率: 123.5936 cm^3
• 极化性: 47.74846 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 3.92
• LOG S: -6.54
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6