2-[4-(2-chloro-6-fluorobenzoyl)morpholin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 564210
• 分子式: C18H22ClFN2O4
• 平均质量: 384.8296832
• 单一同位素质量: 384.12521309
• SMILES: C(=O)(N1C(CC(=O)N2CCC(CC2)O)COCC1)c1c(Cl)cccc1F
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O4/c19-14-2-1-3-15(20)17(14)18(25)22-8-9-26-11-12(22)10-16(24)21-6-4-13(23)5-7-21/h1-3,12-13,23H,4-11H2
• InChIKey: JJGBUTRJFPQHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-chloro-6-fluorobenzoyl)morpholin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-chloro-6-fluorobenzoyl)morpholin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{[4-(2-chloro-6-fluorobenzoyl)-3-morpholinyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53271645
• LogD (pH = 7.4): 0.53271663
• Log P: 0.53271663
• 摩尔折射率: 94.8196 cm^3
• 极化性: 36.210556 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3