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

• ChemBase编号: 782552
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(nn(c1)C)C)CN(CC1(C(=O)N(Cc2ccc(F)cc2)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H27FN4O2/c1-15-17(13-24(3)22-15)12-23(2)14-20(27)9-4-10-25(19(20)26)11-16-5-7-18(21)8-6-16/h5-8,13,27H,4,9-12,14H2,1-3H3
• InChIKey: DXKQCGOTUDKJBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1387836
• LogD (pH = 7.4): 0.63493276
• Log P: 1.4630504
• 摩尔折射率: 114.1681 cm^3
• 极化性: 39.125027 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 2.02
• LOG S: -2.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6