ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 503542
• 分子式: C20H29F2N3O3
• 平均质量: 397.4593664
• 单一同位素质量: 397.21769824
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(OC(F)F)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H29F2N3O3/c1-2-27-20(26)25-12-10-24(11-13-25)17-7-5-9-23(15-17)14-16-6-3-4-8-18(16)28-19(21)22/h3-4,6,8,17,19H,2,5,7,9-15H2,1H3
• InChIKey: QGSRJMHPCJCUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64470947
• LogD (pH = 7.4): 2.4308424
• Log P: 3.2180517
• 摩尔折射率: 102.9966 cm^3
• 极化性: 39.7444 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5