3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 715700
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1n[nH]c2c1CCC2)CC(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,3)12-22-9-5-8-18(24,16(22)23)11-19-10-15-13-6-4-7-14(13)20-21-15/h19,24H,4-12H2,1-3H3,(H,20,21)
• InChIKey: RXNQOCSOWPPRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450438
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5570233
• LogD (pH = 7.4): 1.0735902
• Log P: 1.4333363
• 摩尔折射率: 94.7697 cm^3
• 极化性: 36.503586 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.06
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6