2-(3-fluoro-4-hydroxyphenyl)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 829970
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H22FN3O2/c19-16-11-14(4-5-17(16)23)12-18(24)22-8-2-1-3-15(22)6-9-21-10-7-20-13-21/h4-5,7,10-11,13,15,23H,1-3,6,8-9,12H2
• InChIKey: GWOVFVDYJQJSRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.417252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.434199
• LogD (pH = 7.4): 1.8584561
• Log P: 1.8061262
• 摩尔折射率: 89.7966 cm^3
• 极化性: 34.077282 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: 1.76
• LOG S: -2.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5