4,4-difluoro-1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperidine

• ChemBase编号: 624606
• 分子式: C12H17F2N5O
• 平均质量: 285.2930864
• 单一同位素质量: 285.14011663
• SMILES: c12C(C(=O)N3CCC(CC3)(F)F)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C12H17F2N5O/c13-12(14)4-7-18(8-5-12)11(20)9-3-1-2-6-19-10(9)15-16-17-19/h9H,1-8H2
• InChIKey: YMBTVQHUNWYSOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0367291
• LogD (pH = 7.4): 1.0367291
• Log P: 1.0367291
• 摩尔折射率: 79.5825 cm^3
• 极化性: 25.003101 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1