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

• ChemBase编号: 576161
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O/c22-17(13-15-5-3-8-18-14-15)21-11-2-1-6-16(21)7-12-20-10-4-9-19-20/h3-5,8-10,14,16H,1-2,6-7,11-13H2
• InChIKey: AUWIXEWGQFRCRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.152235
• LogD (pH = 7.4): 1.2322565
• Log P: 1.2334051
• 摩尔折射率: 96.4943 cm^3
• 极化性: 32.88162 Å^3
• 极化表面积: 51.02 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: 1.15
• LOG S: -1.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5