3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 711838
• 分子式: C16H22ClFN2O3
• 平均质量: 344.8088832
• 单一同位素质量: 344.13029847
• SMILES: C1(=O)C(O)(CNCc2c(F)cccc2Cl)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H22ClFN2O3/c1-23-9-8-20-7-3-6-16(22,15(20)21)11-19-10-12-13(17)4-2-5-14(12)18/h2,4-5,19,22H,3,6-11H2,1H3
• InChIKey: IUGGWQDPCZXYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-chloro-6-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(2-chloro-6-fluorobenzyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.650887
• LogD (pH = 7.4): 0.98518634
• Log P: 1.3533683
• 摩尔折射率: 86.6142 cm^3
• 极化性: 33.68524 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.43
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7