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

• ChemBase编号: 421644
• 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)CNCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-13-9-15(22-21-13)10-20-12-18(25)7-4-8-23(17(18)24)11-14-5-2-3-6-16(14)19/h2-3,5-6,9,20,25H,4,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: AJMDPXWEPLEVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3290538
• LogD (pH = 7.4): 0.37049305
• Log P: 0.87632746
• 摩尔折射率: 93.5349 cm^3
• 极化性: 35.53496 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: 1.51
• LOG S: -3.5
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6