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

• ChemBase编号: 731275
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(O)ccc2)CC1)CC1CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O2/c25-19-6-2-5-17(13-19)14-20(26)23-10-7-18(8-11-23)21-22-9-12-24(21)15-16-3-1-4-16/h2,5-6,9,12-13,16,18,25H,1,3-4,7-8,10-11,14-15H2
• InChIKey: MWBGEGYMRFDQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9905553
• LogD (pH = 7.4): 2.6365025
• Log P: 2.670957
• 摩尔折射率: 101.5935 cm^3
• 极化性: 39.10522 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: 2.31
• LOG S: -3.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5