1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 330984
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: n1(nnnc1)CC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cn1cnnn1
• InChI: InChI=1S/C16H19F2N5O/c17-14-4-1-5-15(18)13(14)7-6-12-3-2-8-22(9-12)16(24)10-23-11-19-20-21-23/h1,4-5,11-12H,2-3,6-10H2
• InChIKey: WGZXFWIIHSPDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9947885
• LogD (pH = 7.4): 1.9947886
• Log P: 1.9947886
• 摩尔折射率: 97.5782 cm^3
• 极化性: 31.442842 Å^3
• 极化表面积: 63.91 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: 2.92
• LOG S: -2.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5