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

• ChemBase编号: 485598
• 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)CCc1c[nH]nc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(13-17)10-7-15-11-18-19-12-15/h5,11-12H,4,6-10,13H2,1-3H3,(H,18,19)
• InChIKey: XGEOFQPBFJHLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8085005
• LogD (pH = 7.4): 2.8086398
• Log P: 2.8086417
• 摩尔折射率: 87.4829 cm^3
• 极化性: 33.154976 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6