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

• ChemBase编号: 777458
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H28N6O2/c1-27-13-12-23-11-8-20-17(23)15-6-5-9-24(14-15)19(26)18-22-21-16-7-3-2-4-10-25(16)18/h8,11,15H,2-7,9-10,12-14H2,1H3
• InChIKey: DDYLCHYNBNNKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-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-(2-methoxyethyl)imidazol-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidine
• 别名: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.019024648
• LogD (pH = 7.4): 0.6118258
• Log P: 0.6396474
• 摩尔折射率: 103.9906 cm^3
• 极化性: 38.500534 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5