(1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 714297
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1nc(cn1CC1CN(c2nc3cc(ccc3nc2)Cl)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C17H19ClN6O/c18-13-3-4-15-16(6-13)20-17(7-19-15)23-5-1-2-12(8-23)9-24-10-14(11-25)21-22-24/h3-4,6-7,10,12,25H,1-2,5,8-9,11H2
• InChIKey: XRWAYTFQOIBGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(7-chloroquinoxalin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2786505
• LogD (pH = 7.4): 2.278769
• Log P: 2.2787707
• 摩尔折射率: 106.7916 cm^3
• 极化性: 37.28993 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4