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

• ChemBase编号: 402040
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)Cc2cc(c(cc2)O)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H20FN3O2/c1-20-9-6-19-17(20)13-4-7-21(8-5-13)16(23)11-12-2-3-15(22)14(18)10-12/h2-3,6,9-10,13,22H,4-5,7-8,11H2,1H3
• InChIKey: CPSMCXHEMHCDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.410559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89208925
• LogD (pH = 7.4): 1.5154307
• Log P: 1.5885131
• 摩尔折射率: 85.2669 cm^3
• 极化性: 32.16553 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3