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

• ChemBase编号: 737638
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C15H25N3O3S/c1-4-7-15(12-19)8-6-9-18(11-15)22(20,21)14-10-17(5-2)16-13(14)3/h4,10,19H,1,5-9,11-12H2,2-3H3
• InChIKey: OOMCPNVUBXBEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: [1-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(1-ethyl-3-methyl-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): 0.84035254
• LogD (pH = 7.4): 0.8403845
• Log P: 0.8403849
• 摩尔折射率: 98.2853 cm^3
• 极化性: 34.043003 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5