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

• ChemBase编号: 690801
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H32N4O/c1-2-21-13-7-17(8-14-21)16-19(24)23-12-4-3-6-18(23)9-15-22-11-5-10-20-22/h5,10-11,17-18H,2-4,6-9,12-16H2,1H3
• InChIKey: WYNJFHVHBFLXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5757725
• LogD (pH = 7.4): -0.0053810454
• Log P: 1.648773
• 摩尔折射率: 108.9793 cm^3
• 极化性: 37.87806 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6