N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 418848
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)COc2cnccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)COc1cccnc1
• InChI: InChI=1S/C21H24FN3O3/c22-18-7-1-2-8-19(18)24-20(26)10-9-16-5-4-12-25(14-16)21(27)15-28-17-6-3-11-23-13-17/h1-3,6-8,11,13,16H,4-5,9-10,12,14-15H2,(H,24,26)
• InChIKey: VMURBDRYFAZEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(pyridin-3-yloxy)acetyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.9744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0118732
• LogD (pH = 7.4): 2.076614
• Log P: 2.0775332
• 摩尔折射率: 104.0392 cm^3
• 极化性: 39.486774 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7