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

• ChemBase编号: 785311
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nnn(c2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H27N7/c1-3-7-19(8-4-1)28-16-18(22-25-28)15-26-13-10-17(11-14-26)21-24-23-20-9-5-2-6-12-27(20)21/h1,3-4,7-8,16-17H,2,5-6,9-15H2
• InChIKey: PKNQBJSVZGCCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 极化性: 42.141834 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9680299
• LogD (pH = 7.4): 2.3324504
• Log P: 2.4777834
• 摩尔折射率: 111.6398 cm^3

Provided by Chembridge

• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.87