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

• ChemBase编号: 489979
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2oc3c(c2)cccc3)CC1
• Canonical SMILES: C1CCc2n(CC1)c(nn2)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-8-20-22-23-21(25(20)11-5-1)16-9-12-24(13-10-16)15-18-14-17-6-3-4-7-19(17)26-18/h3-4,6-7,14,16H,1-2,5,8-13,15H2
• InChIKey: UAAKDMCVUWLXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(1-benzofuran-2-ylmethyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(1-benzofuran-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2719142
• LogD (pH = 7.4): 1.4275542
• Log P: 2.7704935
• 摩尔折射率: 104.1619 cm^3
• 极化性: 40.331436 Å^3
• 极化表面积: 47.09 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: 3.12
• LOG S: -3.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3