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

• ChemBase编号: 383502
• 分子式: C18H25F2NO3
• 平均质量: 341.3928064
• 单一同位素质量: 341.18025011
• SMILES: C1(C(=O)OCC)(CN(Cc2c(c(F)ccc2)F)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccc(c1F)F)C(=O)OCC
• InChI: InChI=1S/C18H25F2NO3/c1-3-24-17(22)18(9-11-23-2)8-5-10-21(13-18)12-14-6-4-7-15(19)16(14)20/h4,6-7H,3,5,8-13H2,1-2H3
• InChIKey: KURNSCSWVBSKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0640491
• LogD (pH = 7.4): 2.7340965
• Log P: 3.1387975
• 摩尔折射率: 88.561 cm^3
• 极化性: 34.06102 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.85
• LOG S: -2.31
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5