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

• ChemBase编号: 471265
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C19H25N3O/c1-16-6-2-3-8-18(16)10-9-17-7-4-12-21(14-17)19(23)15-22-13-5-11-20-22/h2-3,5-6,8,11,13,17H,4,7,9-10,12,14-15H2,1H3
• InChIKey: BXYJQVKZDDDDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.271088
• LogD (pH = 7.4): 3.271199
• Log P: 3.2712004
• 摩尔折射率: 103.6134 cm^3
• 极化性: 35.474255 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5