3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridazine

• ChemBase编号: 506907
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C2CN(c3nnc(cc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C16H23N5O/c1-13-5-6-15(19-18-13)21-8-3-4-14(12-21)16-17-7-9-20(16)10-11-22-2/h5-7,9,14H,3-4,8,10-12H2,1-2H3
• InChIKey: WQHCAZGGHZPTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridazine
• IUPAC传统名: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyridazine
• 别名: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2595016
• LogD (pH = 7.4): 1.1077708
• Log P: 1.2165799
• 摩尔折射率: 88.0759 cm^3
• 极化性: 32.399765 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.71
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5