1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 564659
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)CCOC)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H25N5O/c1-15-13-16(3-4-18-15)21-9-7-20(8-10-21)14-17-19-5-6-22(17)11-12-23-2/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: LDJHHJXBHDOWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5266086
• LogD (pH = 7.4): -0.5860922
• Log P: 0.6979771
• 摩尔折射率: 91.8059 cm^3
• 极化性: 34.87733 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 1.29
• LOG S: -1.59
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6