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

• ChemBase编号: 777482
• 分子式: C22H32F2N2O2
• 平均质量: 394.4984864
• 单一同位素质量: 394.24318471
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)CC)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H32F2N2O2/c1-3-25-12-8-19(9-13-25)26-11-5-10-22(16-26,21(27)28-4-2)15-17-6-7-18(23)14-20(17)24/h6-7,14,19H,3-5,8-13,15-16H2,1-2H3
• InChIKey: ZORLWTUZNXSVCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3818135
• LogD (pH = 7.4): 1.3192648
• Log P: 3.7252946
• 摩尔折射率: 107.5632 cm^3
• 极化性: 41.48182 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4