1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 521903
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCn1cnnn1
• InChI: InChI=1S/C17H22FN5O/c18-16-6-2-1-5-15(16)8-7-14-4-3-10-22(12-14)17(24)9-11-23-13-19-20-21-23/h1-2,5-6,13-14H,3-4,7-12H2
• InChIKey: YVCLSBCUOOSTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0890992
• LogD (pH = 7.4): 2.0890994
• Log P: 2.0890994
• 摩尔折射率: 102.0612 cm^3
• 极化性: 33.51343 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6