1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 415862
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1nc[nH]c1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]cn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-15-3-2-13(8-16(15)20)10-24-7-1-5-18(26,17(24)25)11-21-6-4-14-9-22-12-23-14/h2-3,8-9,12,21,26H,1,4-7,10-11H2,(H,22,23)
• InChIKey: VMDJKSRIELGKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.447919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.692573
• LogD (pH = 7.4): -0.6634253
• Log P: 0.86348873
• 摩尔折射率: 92.7269 cm^3
• 极化性: 35.281116 Å^3
• 极化表面积: 81.25 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: 3
• Log P: -0.07
• LOG S: -3.11
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7