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

• ChemBase编号: 857406
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C22H28N6/c1-2-4-21-24-25-22(28(21)12-3-1)19-9-13-26(14-10-19)16-18-5-7-20(8-6-18)27-15-11-23-17-27/h5-8,11,15,17,19H,1-4,9-10,12-14,16H2
• InChIKey: LAYKKZYEUVRQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[4-(1H-imidazol-1-yl)benzyl]-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): -1.1225485
• LogD (pH = 7.4): 0.9610788
• Log P: 2.4545333
• 摩尔折射率: 123.3917 cm^3
• 极化性: 43.036354 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.01
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4