2-(3-hydroxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 614537
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H21N3O3/c1-20-9-7-19-18(20)17(24)14-5-3-8-21(12-14)16(23)11-13-4-2-6-15(22)10-13/h2,4,6-7,9-10,14,22H,3,5,8,11-12H2,1H3
• InChIKey: KBFIKCDAERKIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(3-hydroxyphenyl)acetyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 9.438063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3976055
• LogD (pH = 7.4): 1.4097009
• Log P: 1.4138464
• 摩尔折射率: 90.3358 cm^3
• 极化性: 34.391098 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.59
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4