4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 766490
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H25N7O/c1-22-16(13-23-8-10-25-11-9-23)20-21-17(22)14-2-6-24(7-3-14)15-12-18-4-5-19-15/h4-5,12,14H,2-3,6-11,13H2,1H3
• InChIKey: RMSXXVPRPQJRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-{[4-methyl-5-(1-pyrazin-2-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5017857
• LogD (pH = 7.4): -0.4270542
• Log P: -0.4260136
• 摩尔折射率: 97.7351 cm^3
• 极化性: 36.08661 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.11
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4