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

• ChemBase编号: 371748
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O2/c1-2-4-20-22-23-21(25(20)9-3-1)17-7-10-24(11-8-17)15-16-5-6-18-19(14-16)27-13-12-26-18/h5-6,14,17H,1-4,7-13,15H2
• InChIKey: XCNCNTHBQGKODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-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): -0.39094585
• LogD (pH = 7.4): 1.3836186
• Log P: 2.2045014
• 摩尔折射率: 106.4007 cm^3
• 极化性: 40.251873 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: 2.3
• LOG S: -2.84
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3