5-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 454203
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1cn(nc1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H27N3O/c1-14(2)6-5-8-17(3)9-7-16(21)20(13-17)12-15-10-18-19(4)11-15/h6,10-11H,5,7-9,12-13H2,1-4H3
• InChIKey: LMWIJKIHEZIYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6435761
• LogD (pH = 7.4): 2.6436555
• Log P: 2.6436565
• 摩尔折射率: 97.9439 cm^3
• 极化性: 33.07173 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5