1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 551559
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CC(CCc2ccc(cc2)OC)CCC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-24-18-9-7-16(8-10-18)5-6-17-4-2-12-21(14-17)19(23)15-22-13-3-11-20-22/h3,7-11,13,17H,2,4-6,12,14-15H2,1H3
• InChIKey: CTAFUINMBRFUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5999954
• LogD (pH = 7.4): 2.6001062
• Log P: 2.6001077
• 摩尔折射率: 105.0354 cm^3
• 极化性: 36.222828 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5