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

• ChemBase编号: 859997
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H27N3O2/c1-3-23-15(2)14-19(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: UIKUZYVZUBKHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.702724 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
• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7055426
• LogD (pH = 7.4): 3.7022161
• Log P: 3.7055888
• 摩尔折射率: 111.1212 cm^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.77