2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 428684
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCC(CC1)OCc1cccnc1)N(C)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(2)20(17-6-3-7-18(22)13-17)21(26)25-11-8-19(9-12-25)27-15-16-5-4-10-23-14-16/h3-7,10,13-14,19-20H,8-9,11-12,15H2,1-2H3
• InChIKey: AVYSYCLLSKAQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3307146
• LogD (pH = 7.4): 1.7220595
• Log P: 1.8556805
• 摩尔折射率: 103.1938 cm^3
• 极化性: 39.78459 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6