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

• ChemBase编号: 514214
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H24N6O/c1-2-7-17-20-21-19(25(17)10-3-1)14-8-11-24(12-9-14)13-15-5-4-6-16-18(15)23-26-22-16/h4-6,14H,1-3,7-13H2
• InChIKey: LDIDEWIGGASVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89787984
• LogD (pH = 7.4): 0.8390323
• Log P: 2.0413916
• 摩尔折射率: 101.5201 cm^3
• 极化性: 38.585236 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.59
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3