3-(1-methyl-1H-imidazol-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 545972
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)n(ccn1)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccn1C
• InChI: InChI=1S/C17H23N3O/c1-20-9-8-19-17(20)14-10-13(11-16(21)12-14)5-6-15-4-2-3-7-18-15/h8-12,15,18,21H,2-7H2,1H3
• InChIKey: HSRLUKQEGMZDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.5071535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8041833
• LogD (pH = 7.4): 0.34974673
• Log P: 2.1258566
• 摩尔折射率: 95.4082 cm^3
• 极化性: 33.39979 Å^3
• 极化表面积: 50.08 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: 2
• Log P: 2.37
• LOG S: -1.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4