3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 694806
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(N2CCC(c3n(ccn3)CCOC)CC2)nc(cnc1C)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H25N5O/c1-13-12-19-14(2)16(20-13)21-7-4-15(5-8-21)17-18-6-9-22(17)10-11-23-3/h6,9,12,15H,4-5,7-8,10-11H2,1-3H3
• InChIKey: SRPXVFZKYKPXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0023112334
• LogD (pH = 7.4): 0.8209386
• Log P: 0.9541401
• 摩尔折射率: 90.8012 cm^3
• 极化性: 34.15621 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: 1.34
• LOG S: -2.65
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5