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

• ChemBase编号: 708569
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1c(n(nc1)C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn(c1C)C)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15-17(12-21-22(15)2)11-20-14-19(25)9-6-10-23(18(19)24)13-16-7-4-3-5-8-16/h12,16,20,25H,3-11,13-14H2,1-2H3
• InChIKey: URHPXXFWGFHUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2486674
• LogD (pH = 7.4): 0.4728416
• Log P: 1.3953018
• 摩尔折射率: 110.3476 cm^3
• 极化性: 38.33996 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: 2.32
• LOG S: -3.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6