5-methoxy-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 656552
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(ncc1)C)CCC1N(Cc2ncc(c(c2)O)OC)CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H26N4O2/c1-14-19-7-10-21(14)9-6-16-5-3-4-8-22(16)13-15-11-17(23)18(24-2)12-20-15/h7,10-12,16H,3-6,8-9,13H2,1-2H3,(H,20,23)
• InChIKey: XQEIEMIBRUNAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: 5-methoxy-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.620693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0936853
• LogD (pH = 7.4): 0.80605674
• Log P: 1.3172901
• 摩尔折射率: 93.4245 cm^3
• 极化性: 36.173283 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: 0.01
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6