[3-(3-methylbut-2-en-1-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 455201
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1)CC=C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)8-11-21(15-25)10-3-13-24(14-21)20(26)18-6-4-17(5-7-18)19-9-12-22-23-19/h4-9,12,25H,3,10-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: JGHRHRWBOOCTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(3-methylbut-2-en-1-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.583294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1360633
• LogD (pH = 7.4): 3.1362102
• Log P: 3.136212
• 摩尔折射率: 105.3694 cm^3
• 极化性: 40.835052 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5