1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 317774
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2ccc(cc2)O)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-21-14-11-20-19(21)16-9-12-22(13-10-16)18(24)8-5-15-3-6-17(23)7-4-15/h3-4,6-7,11,14,16,23H,2,5,8-10,12-13H2,1H3
• InChIKey: UFPRBMXJOCBJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.50554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5646387
• LogD (pH = 7.4): 2.2130117
• Log P: 2.2471879
• 摩尔折射率: 94.4001 cm^3
• 极化性: 36.15189 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: 1.89
• LOG S: -2.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5