(1-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol

• ChemBase编号: 394116
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ccn1)CCCN1C(CO)CCCC1)c1cnccc1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C17H24N4O/c22-14-16-6-1-2-9-20(16)10-4-11-21-12-8-19-17(21)15-5-3-7-18-13-15/h3,5,7-8,12-13,16,22H,1-2,4,6,9-11,14H2
• InChIKey: DXFOESSPRWLCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{3-[2-(pyridin-3-yl)imidazol-1-yl]propyl}piperidin-2-yl)methanol
• 别名: {1-[3-(2-pyridin-3-yl-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.112756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5886915
• LogD (pH = 7.4): -1.0616635
• Log P: 1.1841851
• 摩尔折射率: 97.8432 cm^3
• 极化性: 34.42876 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: 1.74
• LOG S: -1.87
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6