3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 846000
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1n[nH]c(c1)C1CC1)C)O
• Canonical SMILES: CN(Cc1cc([nH]n1)C1CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-18(2,3)12-23-9-5-8-19(25,17(23)24)13-22(4)11-15-10-16(21-20-15)14-6-7-14/h10,14,25H,5-9,11-13H2,1-4H3,(H,20,21)
• InChIKey: FVQBHXPXEHVWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.419388 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.432405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11960625
• LogD (pH = 7.4): 1.418998
• Log P: 1.6679356
• 摩尔折射率: 99.4948 cm^3

Provided by Chembridge

• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.41