2-[4-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]pyridine

• ChemBase编号: 720937
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: N1(Cc2ccc(c3ncccc3)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cncc1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H26N4/c1-3-12-24-22(6-1)20-9-7-19(8-10-20)17-26-14-4-2-5-21(26)11-15-25-16-13-23-18-25/h1,3,6-10,12-13,16,18,21H,2,4-5,11,14-15,17H2
• InChIKey: BIMFAIGQAXVNNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2012151
• LogD (pH = 7.4): 1.3957307
• Log P: 3.6070657
• 摩尔折射率: 105.8261 cm^3
• 极化性: 42.322712 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6