3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 774283
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1cn(cc1)Cc1cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C22H26N4O/c27-21-12-17(4-6-20-3-1-2-8-24-20)11-19(13-21)22-7-5-18(14-25-22)15-26-10-9-23-16-26/h5,7,9-14,16,20,24,27H,1-4,6,8,15H2
• InChIKey: ODZVFRXDRGRNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.590915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26935095
• LogD (pH = 7.4): 0.8004702
• Log P: 2.6835248
• 摩尔折射率: 107.5265 cm^3
• 极化性: 42.802437 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 2.35
• LOG S: -2.26
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6