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

• ChemBase编号: 392139
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)Cc2cc(c(cc2)O)F)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H24FN3O3/c1-26-11-10-23-9-6-21-19(23)15-4-7-22(8-5-15)18(25)13-14-2-3-17(24)16(20)12-14/h2-3,6,9,12,15,24H,4-5,7-8,10-11,13H2,1H3
• InChIKey: QCXKPEBDVOMIMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.410195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8685896
• LogD (pH = 7.4): 1.4715892
• Log P: 1.5415376
• 摩尔折射率: 96.3104 cm^3
• 极化性: 36.55615 Å^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.18