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

• ChemBase编号: 495375
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: n1c(c(n(c1)CCN1CCC(CC1)CO)CCc1ccccc1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)CCn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O/c29-19-22-13-15-27(16-14-22)17-18-28-20-26-25(23-9-5-2-6-10-23)24(28)12-11-21-7-3-1-4-8-21/h1-10,20,22,29H,11-19H2
• InChIKey: GMICOACAKHGSQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6043623
• LogD (pH = 7.4): 2.564792
• Log P: 4.2092886
• 摩尔折射率: 119.6048 cm^3
• 极化性: 47.366814 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.08
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8