ethyl 1-acetyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 731776
• 分子式: C17H21F2NO3
• 平均质量: 325.3503464
• 单一同位素质量: 325.14894998
• SMILES: C1(CN(C(=O)C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H21F2NO3/c1-3-23-16(22)17(7-4-8-20(11-17)12(2)21)10-13-5-6-14(18)9-15(13)19/h5-6,9H,3-4,7-8,10-11H2,1-2H3
• InChIKey: PWNACXYKBMQEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-acetyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-acetyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-acetyl-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5685747
• LogD (pH = 7.4): 2.5685747
• Log P: 2.5685747
• 摩尔折射率: 81.6347 cm^3
• 极化性: 31.262545 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.57
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3