1-propyl-4-[(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 411563
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12n(nnn2)CCCCC1c1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H27N7O/c1-2-8-23-10-6-13(7-11-23)12-15-18-17(25-20-15)14-5-3-4-9-24-16(14)19-21-22-24/h13-14H,2-12H2,1H3
• InChIKey: HBTYZNFYPFNGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0333201
• LogD (pH = 7.4): 0.40857023
• Log P: 2.425607
• 摩尔折射率: 109.0338 cm^3
• 极化性: 35.751877 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.73
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5