4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)morpholine

• ChemBase编号: 837282
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1C(CCn2nccc2)CCCC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1CCn1cccn1)N1CCOCC1
• InChI: InChI=1S/C14H24N4O3S/c19-22(20,17-10-12-21-13-11-17)18-8-2-1-4-14(18)5-9-16-7-3-6-15-16/h3,6-7,14H,1-2,4-5,8-13H2
• InChIKey: NSUWLOANOUEXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}sulfonyl)morpholine
• IUPAC传统名: 4-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-ylsulfonyl}morpholine
• 别名: 4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}sulfonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11556228
• LogD (pH = 7.4): -0.11542795
• Log P: -0.115426235
• 摩尔折射率: 95.1729 cm^3
• 极化性: 33.52054 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3