2-(1H-1,2,3,4-tetrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 658306
• 分子式: C19H24F3N7O
• 平均质量: 423.4353696
• 单一同位素质量: 423.19944308
• SMILES: n1(nnnc1)CC(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cn1cnnn1
• InChI: InChI=1S/C19H24F3N7O/c20-19(21,22)15-3-1-4-16(11-15)26-7-9-27(10-8-26)17-5-2-6-28(12-17)18(30)13-29-14-23-24-25-29/h1,3-4,11,14,17H,2,5-10,12-13H2
• InChIKey: LBHOSCVYPZJSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4819297
• LogD (pH = 7.4): 1.1801436
• Log P: 1.5714018
• 摩尔折射率: 118.9874 cm^3
• 极化性: 38.836174 Å^3
• 极化表面积: 70.39 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: 0
• Log P: 2.19
• LOG S: -2.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4