2-(1H-indol-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: 693885
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c28-21(14-17-15-23-19-7-4-3-6-18(17)19)26-12-9-16(10-13-26)22-25-24-20-8-2-1-5-11-27(20)22/h3-4,6-7,15-16,23H,1-2,5,8-14H2
• InChIKey: JKCJJQROMDCBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-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-(1H-indol-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-(1H-indol-3-ylacetyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.126389
• LogD (pH = 7.4): 2.1268857
• Log P: 2.1268919
• 摩尔折射率: 110.9103 cm^3
• 极化性: 42.74999 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.28
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3