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

• ChemBase编号: 357380
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-22-11-14(10-21-22)9-20-13-18(25)7-4-8-23(17(18)24)12-15-5-2-3-6-16(15)19/h2-3,5-6,10-11,20,25H,4,7-9,12-13H2,1H3
• InChIKey: HIFWWIBTQDESBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6415386
• LogD (pH = 7.4): 0.087484226
• Log P: 0.94863224
• 摩尔折射率: 104.2819 cm^3
• 极化性: 35.533817 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.44
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6