3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 374376
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H26N4O/c1-13-5-3-4-8-20(13)15-11-19(12-15)16(21)7-6-14-9-17-18(2)10-14/h9-10,13,15H,3-8,11-12H2,1-2H3
• InChIKey: LQEKMFMWOGEOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-methyl-1-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2283866
• LogD (pH = 7.4): 0.5415024
• Log P: 1.2976601
• 摩尔折射率: 94.7667 cm^3
• 极化性: 32.271496 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: 1.21
• LOG S: -2.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4