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

• ChemBase编号: 628363
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(2)20(18-7-3-4-8-19(18)22)21(26)25-12-9-17(10-13-25)27-15-16-6-5-11-23-14-16/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3
• InChIKey: WIYONLHTMPDFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 1-(2-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): 0.9231476
• LogD (pH = 7.4): 1.8208632
• Log P: 1.8556805
• 摩尔折射率: 103.1938 cm^3
• 极化性: 39.784416 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