3-(1-ethyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine

• ChemBase编号: 841204
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H26N6O/c1-2-22-12-9-19-16(22)14-7-6-10-23(13-14)18(25)17-21-20-15-8-4-3-5-11-24(15)17/h9,12,14H,2-8,10-11,13H2,1H3
• InChIKey: RNCNMVZIOAFUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-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): 0.37454247
• LogD (pH = 7.4): 1.0143787
• Log P: 1.0434309
• 摩尔折射率: 97.6957 cm^3
• 极化性: 35.945602 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: 0.53
• LOG S: -2.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3