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

• ChemBase编号: 357932
• 分子式: C19H23F2NO3
• 平均质量: 351.3876264
• 单一同位素质量: 351.16460004
• SMILES: C1(CN(C(=O)C2CC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2NO3/c1-2-25-18(24)19(11-14-6-7-15(20)10-16(14)21)8-3-9-22(12-19)17(23)13-4-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3
• InChIKey: AYQPIKVAOHXISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopropanecarbonyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-cyclopropanecarbonyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(cyclopropylcarbonyl)-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): 3.3483706
• LogD (pH = 7.4): 3.348371
• Log P: 3.348371
• 摩尔折射率: 89.0339 cm^3
• 极化性: 34.203407 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.94
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4