1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 602762
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-14-10-18-21(11-14)12-15-5-8-19(9-6-15)17(23)13-20-7-3-2-4-16(20)22/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: DIETYJIYQBUMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.479128
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41866943
• LogD (pH = 7.4): 0.41879138
• Log P: 0.41879293
• 摩尔折射率: 99.7394 cm^3
• 极化性: 33.74197 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4