3-(1-methylpiperidin-2-yl)-1-[3-(1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 538027
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(n2nccc2)C1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C15H24N4O/c1-17-9-3-2-5-13(17)6-7-15(20)18-11-14(12-18)19-10-4-8-16-19/h4,8,10,13-14H,2-3,5-7,9,11-12H2,1H3
• InChIKey: DGHADBNZFZZICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[3-(1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[3-(pyrazol-1-yl)azetidin-1-yl]propan-1-one
• 别名: 1-methyl-2-{3-oxo-3-[3-(1H-pyrazol-1-yl)azetidin-1-yl]propyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4935155
• LogD (pH = 7.4): -1.1289128
• Log P: 0.8621925
• 摩尔折射率: 89.6485 cm^3
• 极化性: 30.512522 Å^3
• 极化表面积: 41.37 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: 1.46
• LOG S: -2.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4