5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 773743
• 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)c2cc(c(cc2)C)O)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-5-6-18(13-19(15)25)21(26)23-10-7-17(8-11-23)20-22-9-12-24(20)14-16-3-2-4-16/h5-6,9,12-13,16-17,25H,2-4,7-8,10-11,14H2,1H3
• InChIKey: PTFRQBAUASYNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 5-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 5-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.19842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5237744
• LogD (pH = 7.4): 3.1668754
• Log P: 3.2042131
• 摩尔折射率: 102.5833 cm^3
• 极化性: 38.813755 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4