ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 638493
• 分子式: C21H30FNO3
• 平均质量: 363.4662032
• 单一同位素质量: 363.22097205
• SMILES: C1(CN(C(=O)CC(C)(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC(C)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FNO3/c1-5-26-19(25)21(13-16-7-9-17(22)10-8-16)11-6-12-23(15-21)18(24)14-20(2,3)4/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: IBBSEWMAYCWHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3,3-dimethylbutanoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(3,3-dimethylbutanoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.158043
• LogD (pH = 7.4): 4.1580434
• Log P: 4.1580434
• 摩尔折射率: 99.6699 cm^3
• 极化性: 38.860233 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.14
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5