4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methylpyridine

• ChemBase编号: 606687
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C2CN(c3c(cncc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccncc1C
• InChI: InChI=1S/C17H24N4O/c1-14-12-18-6-5-16(14)21-8-3-4-15(13-21)17-19-7-9-20(17)10-11-22-2/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3
• InChIKey: COQMRCRNGWNLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-methylpyridine
• 别名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.076026835
• LogD (pH = 7.4): 0.9508377
• Log P: 1.9839436
• 摩尔折射率: 88.3488 cm^3
• 极化性: 33.27357 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5