2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol

• ChemBase编号: 673050
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-7-3-6-17(19(18)25)21(26)23-11-8-16(9-12-23)20-22-10-13-24(20)14-15-4-2-5-15/h3,6-7,10,13,15-16,25H,2,4-5,8-9,11-12,14H2,1H3
• InChIKey: YEWZSXRRLQLPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methoxyphenol
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.718055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5025067
• LogD (pH = 7.4): 3.1323
• Log P: 3.1831205
• 摩尔折射率: 104.0053 cm^3
• 极化性: 39.579746 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5