2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol

• ChemBase编号: 724115
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nc3c(O)cccc3cc2)CC1
• Canonical SMILES: Oc1cccc2c1nc(cc2)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H27N5O/c28-19-6-4-5-16-8-9-18(23-21(16)19)15-26-13-10-17(11-14-26)22-25-24-20-7-2-1-3-12-27(20)22/h4-6,8-9,17,28H,1-3,7,10-15H2
• InChIKey: AVNBOAIOFOBPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol
• IUPAC传统名: 2-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]quinolin-8-ol
• 别名: 2-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl}quinolin-8-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.324155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5542367
• LogD (pH = 7.4): 2.2187438
• Log P: 2.464976
• 摩尔折射率: 110.8233 cm^3
• 极化性: 43.1754 Å^3
• 极化表面积: 67.07 Å^2