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

• ChemBase编号: 349213
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)Cc1ccsc1
• InChI: InChI=1S/C18H24N4OS/c23-17(12-14-7-11-24-13-14)21-9-5-15(6-10-21)18-20-19-16-4-2-1-3-8-22(16)18/h7,11,13,15H,1-6,8-10,12H2
• InChIKey: TYXOYISAFQBBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-3-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(thiophen-3-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(3-thienylacetyl)-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): 1.8080689
• LogD (pH = 7.4): 1.8085655
• Log P: 1.8085719
• 摩尔折射率: 96.9296 cm^3
• 极化性: 36.214626 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3