2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 671139
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN2O2/c20-17-4-1-5-18(21)16(17)11-19(24)23-9-6-15(7-10-23)25-13-14-3-2-8-22-12-14/h1-5,8,12,15H,6-7,9-11,13H2
• InChIKey: QJONWMUUOVEPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.405988
• LogD (pH = 7.4): 2.4653118
• Log P: 2.466137
• 摩尔折射率: 94.9336 cm^3
• 极化性: 36.48926 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5