2-(1H-1,3-benzodiazol-1-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: 345055
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Cn2cnc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c28-20(14-26-15-22-17-6-3-4-7-18(17)26)25-12-9-16(10-13-25)21-24-23-19-8-2-1-5-11-27(19)21/h3-4,6-7,15-16H,1-2,5,8-14H2
• InChIKey: IOMHKTVOUXPSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-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-(1,3-benzodiazol-1-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-(1H-benzimidazol-1-ylacetyl)-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): 1.102412
• LogD (pH = 7.4): 1.3728794
• Log P: 1.3782992
• 摩尔折射率: 108.408 cm^3
• 极化性: 41.86021 Å^3
• 极化表面积: 68.84 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: 2.01
• LOG S: -3.68
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3