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

• ChemBase编号: 565969
• 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)CNCCn1nccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCn1cccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-15-4-3-14(11-16(15)20)12-23-8-1-5-18(26,17(23)25)13-21-7-10-24-9-2-6-22-24/h2-4,6,9,11,21,26H,1,5,7-8,10,12-13H2
• InChIKey: IXVHSRAHYTTYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8136919
• LogD (pH = 7.4): -0.26905957
• Log P: 1.168582
• 摩尔折射率: 103.9747 cm^3
• 极化性: 35.271873 Å^3
• 极化表面积: 70.39 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: 0.55
• LOG S: -2.33
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7