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

• ChemBase编号: 427122
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O/c25-20(14-16-15-21-19-8-2-1-7-18(16)19)24-12-4-3-6-17(24)9-13-23-11-5-10-22-23/h1-2,5,7-8,10-11,15,17,21H,3-4,6,9,12-14H2
• InChIKey: GEFBGFKNBZQZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5497034
• LogD (pH = 7.4): 2.5498378
• Log P: 2.5498395
• 摩尔折射率: 109.7377 cm^3
• 极化性: 39.001934 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5