(1-{2-[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 767460
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(ncn1CCN1CC(CO)CCC1)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc(c1c1ccc(cn1)CC)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-2-19-10-11-22(25-15-19)24-23(21-8-4-3-5-9-21)26-18-28(24)14-13-27-12-6-7-20(16-27)17-29/h3-5,8-11,15,18,20,29H,2,6-7,12-14,16-17H2,1H3
• InChIKey: PPFDPRDXZMTMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[5-(5-ethylpyridin-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27797964
• LogD (pH = 7.4): 1.7778772
• Log P: 3.6437836
• 摩尔折射率: 117.2633 cm^3
• 极化性: 47.924835 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.71
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7