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

• ChemBase编号: 394945
• 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(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNCC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-15-17(13-22(2)21-15)11-20-14-19(25)9-6-10-23(18(19)24)12-16-7-4-3-5-8-16/h13,16,20,25H,3-12,14H2,1-2H3
• InChIKey: MUTLQNZMJTYZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3000162
• LogD (pH = 7.4): 0.4243844
• Log P: 1.3271106
• 摩尔折射率: 109.7894 cm^3
• 极化性: 38.338516 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: -3.75
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6