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

• ChemBase编号: 722168
• 分子式: C14H16F2N6O
• 平均质量: 322.3132464
• 单一同位素质量: 322.1353656
• SMILES: n1(nnnc1)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cn1cnnn1
• InChI: InChI=1S/C14H16F2N6O/c15-12-4-3-10(6-13(12)16)18-11-2-1-5-21(7-11)14(23)8-22-9-17-19-20-22/h3-4,6,9,11,18H,1-2,5,7-8H2
• InChIKey: PKMQLRCEBBIDRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48351792
• LogD (pH = 7.4): 0.49640512
• Log P: 0.49657193
• 摩尔折射率: 93.1616 cm^3
• 极化性: 29.04566 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.17
• LOG S: -2.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4