4-{2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 816998
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C20H27N3O2/c1-3-23-19(14-15(2)21-23)20(25)22-13-5-4-6-17(22)10-7-16-8-11-18(24)12-9-16/h8-9,11-12,14,17,24H,3-7,10,13H2,1-2H3
• InChIKey: BXHLYPLPISSZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1713939
• LogD (pH = 7.4): 3.1681745
• Log P: 3.1715484
• 摩尔折射率: 110.8125 cm^3
• 极化性: 37.698875 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.95
• LOG S: -2.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5