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

• ChemBase编号: 580934
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(ncn1CCN1C(CO)CCCC1)c1ccccc1)c1nc(ncc1)CC
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-2-21-24-12-11-20(26-21)23-22(18-8-4-3-5-9-18)25-17-28(23)15-14-27-13-7-6-10-19(27)16-29/h3-5,8-9,11-12,17,19,29H,2,6-7,10,13-16H2,1H3
• InChIKey: JFSKIVWBAREPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.020403227
• LogD (pH = 7.4): 1.5878171
• Log P: 3.382198
• 摩尔折射率: 115.3546 cm^3
• 极化性: 46.997078 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.83
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7