ethyl 2-{1-[4-(difluoromethoxy)benzoyl]piperidin-2-yl}acetate

• ChemBase编号: 323960
• 分子式: C17H21F2NO4
• 平均质量: 341.3497464
• 单一同位素质量: 341.1438646
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H21F2NO4/c1-2-23-15(21)11-13-5-3-4-10-20(13)16(22)12-6-8-14(9-7-12)24-17(18)19/h6-9,13,17H,2-5,10-11H2,1H3
• InChIKey: HKCKLBHHQUNOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[4-(difluoromethoxy)benzoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[4-(difluoromethoxy)benzoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[4-(difluoromethoxy)benzoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1681564
• LogD (pH = 7.4): 3.1681564
• Log P: 3.1681564
• 摩尔折射率: 83.5158 cm^3
• 极化性: 31.858353 Å^3
• 极化表面积: 55.84 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: 2.53
• LOG S: -3.85
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7