N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 487422
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)COc1cnccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C22H28FN3O2/c1-25(22(27)17-28-21-6-3-10-24-15-21)16-19-8-12-26(13-9-19)11-7-18-4-2-5-20(23)14-18/h2-6,10,14-15,19H,7-9,11-13,16-17H2,1H3
• InChIKey: GENHYVLJVWGVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.612732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6353035
• LogD (pH = 7.4): 1.1677978
• Log P: 2.359538
• 摩尔折射率: 107.9176 cm^3
• 极化性: 41.542923 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.41
• LOG S: -4.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8