1-(oxolan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 701917
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n12c(nnc1CCCCC2)C1CCN(CC2COCC2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)CC1CCOC1
• InChI: InChI=1S/C17H28N4O/c1-2-4-16-18-19-17(21(16)8-3-1)15-5-9-20(10-6-15)12-14-7-11-22-13-14/h14-15H,1-13H2
• InChIKey: KPNVZASTLPCHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(tetrahydro-3-furanylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.375908
• LogD (pH = 7.4): -1.0223639
• Log P: 0.9856707
• 摩尔折射率: 89.4244 cm^3
• 极化性: 33.682957 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.47
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3