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

• ChemBase编号: 499784
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H25N3O3/c1-25-11-10-21-9-7-20-19(21)16-5-3-8-22(14-16)18(24)13-15-4-2-6-17(23)12-15/h2,4,6-7,9,12,16,23H,3,5,8,10-11,13-14H2,1H3
• InChIKey: MUSSFWPJCNDJAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89608884
• LogD (pH = 7.4): 1.5229851
• Log P: 1.5547432
• 摩尔折射率: 95.94 cm^3
• 极化性: 36.851757 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.89
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6