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

• ChemBase编号: 772791
• 分子式: C15H18F2N6O
• 平均质量: 336.3398264
• 单一同位素质量: 336.15101567
• SMILES: n1nn(cn1)CCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCn1cnnn1
• InChI: InChI=1S/C15H18F2N6O/c16-13-4-3-11(8-14(13)17)19-12-2-1-6-22(9-12)15(24)5-7-23-10-18-20-21-23/h3-4,8,10,12,19H,1-2,5-7,9H2
• InChIKey: XLCDDAQDFCGQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7210256
• LogD (pH = 7.4): 0.73342425
• Log P: 0.7335847
• 摩尔折射率: 97.861 cm^3
• 极化性: 30.861008 Å^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.27