3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 767223
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1c(n(nc1)C)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1=O)(O)CNCc1cnn(c1C)C
• InChI: InChI=1S/C19H25FN4O2/c1-14-16(11-22-23(14)2)10-21-13-19(26)8-5-9-24(18(19)25)12-15-6-3-4-7-17(15)20/h3-4,6-7,11,21,26H,5,8-10,12-13H2,1-2H3
• InChIKey: ZOEOISSVBMBZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4957691
• LogD (pH = 7.4): 0.22574067
• Log P: 1.1481936
• 摩尔折射率: 109.4316 cm^3
• 极化性: 37.29144 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: 1.48
• LOG S: -3.7
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6