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

• ChemBase编号: 601085
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c25-21(16-19-7-6-18-4-1-2-5-20(18)19)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h1-5,11-12,17,19H,6-10,13-16H2
• InChIKey: XMSUVUTUTYTHLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0975084
• LogD (pH = 7.4): 3.0976434
• Log P: 3.097645
• 摩尔折射率: 111.2902 cm^3
• 极化性: 38.424026 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5