2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 647186
• 分子式: C15H17F3N6O2
• 平均质量: 370.3296896
• 单一同位素质量: 370.13650847
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)Cn1nnnc1N
• InChI: InChI=1S/C15H17F3N6O2/c16-15(17,18)10-2-1-3-12(8-10)26-11-4-6-23(7-5-11)13(25)9-24-14(19)20-21-22-24/h1-3,8,11H,4-7,9H2,(H2,19,20,22)
• InChIKey: HURAIAABNHYYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8564877
• LogD (pH = 7.4): 0.8564883
• Log P: 0.8564883
• 摩尔折射率: 99.3664 cm^3
• 极化性: 31.516294 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.66
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4