2-({2-[1-(2-methoxyethyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine

• ChemBase编号: 347800
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(ncc1)C1CCN(CC1)CCOC)Cc1ncc(nc1)C
• Canonical SMILES: COCCN1CCC(CC1)c1nccn1Cc1cnc(cn1)C
• InChI: InChI=1S/C17H25N5O/c1-14-11-20-16(12-19-14)13-22-8-5-18-17(22)15-3-6-21(7-4-15)9-10-23-2/h5,8,11-12,15H,3-4,6-7,9-10,13H2,1-2H3
• InChIKey: NRCOXHXCFRUPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2-methoxyethyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine
• IUPAC传统名: 2-({2-[1-(2-methoxyethyl)piperidin-4-yl]imidazol-1-yl}methyl)-5-methylpyrazine
• 别名: 2-({2-[1-(2-methoxyethyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.38492
• LogD (pH = 7.4): -1.1372484
• Log P: 0.14313723
• 摩尔折射率: 89.4881 cm^3
• 极化性: 34.615314 Å^3
• 极化表面积: 56.07 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: 0
• Log P: -0.05
• LOG S: -1.76
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6