{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 550245
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cnn(c1C)CC)CC=C(C)C
• InChI: InChI=1S/C17H29N3O3S/c1-5-20-15(4)16(11-18-20)24(22,23)19-10-6-8-17(12-19,13-21)9-7-14(2)3/h7,11,21H,5-6,8-10,12-13H2,1-4H3
• InChIKey: WKFYZJOYGNSLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: [1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5385623
• LogD (pH = 7.4): 1.5385722
• Log P: 1.5385723
• 摩尔折射率: 108.799 cm^3
• 极化性: 37.714764 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: 2.88
• LOG S: -4.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5