1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 376297
• 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)CNCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-12-7-14(23-22-12)9-21-11-18(26)5-2-6-24(17(18)25)10-13-3-4-15(19)16(20)8-13/h3-4,7-8,21,26H,2,5-6,9-11H2,1H3,(H,22,23)
• InChIKey: NYUZOPKZMGRGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(5-methyl-2H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1863519
• LogD (pH = 7.4): 0.513195
• Log P: 1.0190294
• 摩尔折射率: 93.7513 cm^3
• 极化性: 35.269287 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.93
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6