ethyl 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 546968
• 分子式: C19H27F2NO4
• 平均质量: 371.4187864
• 单一同位素质量: 371.19081479
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(OC(F)F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cc1)OC(F)F)C(=O)OCC
• InChI: InChI=1S/C19H27F2NO4/c1-3-25-17(23)19(10-12-24-2)9-4-11-22(14-19)13-15-5-7-16(8-6-15)26-18(20)21/h5-8,18H,3-4,9-14H2,1-2H3
• InChIKey: RYANKEIABMNEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(difluoromethoxy)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64599425
• LogD (pH = 7.4): 2.3698914
• Log P: 3.6224806
• 摩尔折射率: 94.6003 cm^3
• 极化性: 36.677277 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6