1-(1-ethylpiperidin-4-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 707312
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-2-28-15-13-21(14-16-28)29-17-11-19(12-18-29)25(30)27-20-7-9-22(10-8-20)31-24-6-4-3-5-23(24)26/h3-10,19,21H,2,11-18H2,1H3,(H,27,30)
• InChIKey: ZNOARGBCJUXHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1'-ethyl-N-[4-(2-fluorophenoxy)phenyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5673848
• LogD (pH = 7.4): 0.9318384
• Log P: 3.7241852
• 摩尔折射率: 123.3042 cm^3
• 极化性: 47.036 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5