3-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 557529
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(ncn1CCCO)c1ccccc1)C1CN(CCC1)CC
• Canonical SMILES: OCCCn1cnc(c1C1CCCN(C1)CC)c1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-2-21-11-6-10-17(14-21)19-18(16-8-4-3-5-9-16)20-15-22(19)12-7-13-23/h3-5,8-9,15,17,23H,2,6-7,10-14H2,1H3
• InChIKey: HHIVRWGQTVMUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(1-ethylpiperidin-3-yl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4381454
• LogD (pH = 7.4): 0.2948397
• Log P: 2.2099102
• 摩尔折射率: 95.1514 cm^3
• 极化性: 37.809887 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.49
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6