ethyl 2-{1-[2-(3,5-difluorophenyl)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 688064
• 分子式: C17H21F2NO3
• 平均质量: 325.3503464
• 单一同位素质量: 325.14894998
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H21F2NO3/c1-2-23-17(22)11-15-5-3-4-6-20(15)16(21)9-12-7-13(18)10-14(19)8-12/h7-8,10,15H,2-6,9,11H2,1H3
• InChIKey: XCOZXXOIOSVRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(3,5-difluorophenyl)acetyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(3,5-difluorophenyl)acetyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(3,5-difluorophenyl)acetyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6646388
• LogD (pH = 7.4): 2.6646388
• Log P: 2.6646388
• 摩尔折射率: 81.5279 cm^3
• 极化性: 31.26157 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: 2.97
• LOG S: -4.11
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6