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

• ChemBase编号: 738961
• 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)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C20H27N3O2/c1-3-22-14-19(15(2)21-22)20(25)23-13-5-4-6-17(23)10-7-16-8-11-18(24)12-9-16/h8-9,11-12,14,17,24H,3-7,10,13H2,1-2H3
• InChIKey: CTUQWLHKUHHPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-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): 3.2513702
• LogD (pH = 7.4): 3.248173
• Log P: 3.2515473
• 摩尔折射率: 110.935 cm^3
• 极化性: 37.697403 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: 2.57
• LOG S: -3.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5