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

• ChemBase编号: 359334
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)Cn1cnnn1
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)13-5-3-11(4-6-13)15(26)12-2-1-7-23(8-12)14(25)9-24-10-20-21-22-24/h3-6,10,12H,1-2,7-9H2
• InChIKey: VNDVYUINEPUDIL-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-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35412
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3322101
• LogD (pH = 7.4): 1.3322102
• Log P: 1.3322102
• 摩尔折射率: 99.2535 cm^3
• 极化性: 31.551931 Å^3
• 极化表面积: 80.98 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: 2.52
• LOG S: -2.71
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4