N-[(2-fluorophenyl)methyl]-3-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 322620
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(c(nccc1)OC)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ncccc1CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-28-22-19(8-4-12-24-22)16-26-13-5-6-17(15-26)10-11-21(27)25-14-18-7-2-3-9-20(18)23/h2-4,7-9,12,17H,5-6,10-11,13-16H2,1H3,(H,25,27)
• InChIKey: OUYUIRWDGUXDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.686277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72506404
• LogD (pH = 7.4): 2.4903045
• Log P: 3.2018995
• 摩尔折射率: 108.2494 cm^3
• 极化性: 41.615017 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8