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

• ChemBase编号: 476421
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H26N4O2/c1-2-7-18-21-22-20(24(18)10-3-1)15-8-11-23(12-9-15)13-16-5-4-6-17-19(16)26-14-25-17/h4-6,15H,1-3,7-14H2
• InChIKey: IULMFLGLRNOITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-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): -0.13608693
• LogD (pH = 7.4): 1.627043
• Log P: 2.3146024
• 摩尔折射率: 101.2102 cm^3
• 极化性: 38.409775 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.43
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3