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

• ChemBase编号: 430962
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(n(c1)CCN1C(CO)CCCC1)c1ccncc1)c1ccccc1
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-16-20-8-4-5-13-25(20)14-15-26-17-24-21(18-6-2-1-3-7-18)22(26)19-9-11-23-12-10-19/h1-3,6-7,9-12,17,20,27H,4-5,8,13-16H2
• InChIKey: OAYIXZVDOCUWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1126375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7945311
• LogD (pH = 7.4): 0.8277599
• Log P: 2.6997573
• 摩尔折射率: 107.6541 cm^3
• 极化性: 44.305763 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.11
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6