N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 609845
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C22H26FN3O2/c1-16-13-18(23)8-9-20(16)25-21(27)10-7-17-5-4-12-26(15-17)22(28)14-19-6-2-3-11-24-19/h2-3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1H3,(H,25,27)
• InChIKey: GHOKMGCXGXHQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(2-pyridinylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.267006
• LogD (pH = 7.4): 3.2938867
• Log P: 3.2942412
• 摩尔折射率: 107.4682 cm^3
• 极化性: 40.543285 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.46
• LOG S: -5.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6