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

• ChemBase编号: 662447
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(nn(c1)C)C)CN(CC1(C(=O)N(CC(C)(C)C)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H32N4O2/c1-14-15(11-21(6)19-14)10-20(5)13-18(24)8-7-9-22(16(18)23)12-17(2,3)4/h11,24H,7-10,12-13H2,1-6H3
• InChIKey: DELVXVFSUHKAMN-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-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3836619
• LogD (pH = 7.4): 0.39005482
• Log P: 1.2181793
• 摩尔折射率: 107.4814 cm^3
• 极化性: 37.22418 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: 2.06
• LOG S: -2.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6