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

• ChemBase编号: 724811
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C2CN(c3nc(cnc3C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H25N5O/c1-13-11-19-14(2)16(20-13)22-7-4-5-15(12-22)17-18-6-8-21(17)9-10-23-3/h6,8,11,15H,4-5,7,9-10,12H2,1-3H3
• InChIKey: YJIKNWBWRVQNGL-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}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2,5-dimethylpyrazine
• 别名: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1857066
• LogD (pH = 7.4): 1.0016675
• Log P: 1.1100476
• 摩尔折射率: 90.6472 cm^3
• 极化性: 34.15581 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: 1.37
• LOG S: -2.67
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5