{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 848503
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1cn(nc1C)C
• InChI: InChI=1S/C14H23N3O3S/c1-4-6-14(11-18)7-5-8-17(10-14)21(19,20)13-9-16(3)15-12(13)2/h4,9,18H,1,5-8,10-11H2,2-3H3
• InChIKey: TYUWMIHJAYVJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: [1-(1,3-dimethylpyrazol-4-ylsulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4835422
• LogD (pH = 7.4): 0.4835765
• Log P: 0.48357695
• 摩尔折射率: 93.5367 cm^3
• 极化性: 32.210003 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4