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

• ChemBase编号: 835457
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(=O)C)CCC(CC1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C1CCN(CC1)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C14H24N4O/c1-3-16(11-12-18-8-4-7-15-18)14-5-9-17(10-6-14)13(2)19/h4,7-8,14H,3,5-6,9-12H2,1-2H3
• InChIKey: FSSJXXHLDNRQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3533008
• LogD (pH = 7.4): -2.0631177
• Log P: 0.030258816
• 摩尔折射率: 87.4514 cm^3
• 极化性: 29.319416 Å^3
• 极化表面积: 41.37 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: -0.3
• LOG S: -2.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5