1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 619153
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H20FN5O/c1-12-18-19-20-22(12)11-9-16(23)21-10-3-2-4-15(21)13-5-7-14(17)8-6-13/h5-8,15H,2-4,9-11H2,1H3
• InChIKey: OTKDOIWXDHOKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-1-[3-(5-methyl-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): 1.6084896
• LogD (pH = 7.4): 1.6084902
• Log P: 1.6084902
• 摩尔折射率: 97.0161 cm^3
• 极化性: 31.674467 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4