2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine

• ChemBase编号: 522032
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2CCN(CC3CCN(CC3)CCOC)CC2)nccnc1C
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C18H31N5O/c1-16-18(20-6-5-19-16)23-11-9-22(10-12-23)15-17-3-7-21(8-4-17)13-14-24-2/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: GRUMRRBSNVZOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• IUPAC传统名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• 别名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.9967365
• LogD (pH = 7.4): -1.7240278
• Log P: 0.65932345
• 摩尔折射率: 98.4405 cm^3
• 极化性: 37.667896 Å^3
• 极化表面积: 44.73 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: 1.38
• LOG S: -1.8
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6