ethyl 3-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate

• ChemBase编号: 462055
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: C1(CN(C(=O)C(C)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO3/c1-4-24-18(23)19(12-15-6-8-16(20)9-7-15)10-5-11-21(13-19)17(22)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
• InChIKey: CBSOQUVRAOPKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-isobutyryl-3-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6693945
• LogD (pH = 7.4): 3.669395
• Log P: 3.669395
• 摩尔折射率: 90.6197 cm^3
• 极化性: 35.187775 Å^3
• 极化表面积: 46.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.0
• 极化表面积: 46.61 Å^2