1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 440558
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N3O2/c1-17(2)16-26-20-6-3-5-19(15-20)21(25)23-12-7-18(8-13-23)9-14-24-11-4-10-22-24/h3-6,10-11,15,18H,1,7-9,12-14,16H2,2H3
• InChIKey: WRHKEEWZKPSGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1529999
• LogD (pH = 7.4): 3.1531346
• Log P: 3.1531363
• 摩尔折射率: 114.7581 cm^3
• 极化性: 39.44356 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7