1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 861492
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2cnccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H26FN3O2/c23-20-7-1-4-17(14-20)10-13-26-16-19(8-9-21(26)27)22(28)25-12-3-6-18-5-2-11-24-15-18/h1-2,4-5,7,11,14-15,19H,3,6,8-10,12-13,16H2,(H,25,28)
• InChIKey: HDNOVZVBMKAWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.910826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1874318
• LogD (pH = 7.4): 2.2785566
• Log P: 2.2798877
• 摩尔折射率: 105.9561 cm^3
• 极化性: 40.629406 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8