N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

• ChemBase编号: 793014
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CCC(F)(F)F)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCC(F)(F)F)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H19F3N6O/c17-16(18,19)7-10-24-8-5-12(6-9-24)15(26)21-13-1-3-14(4-2-13)25-11-20-22-23-25/h1-4,11-12H,5-10H2,(H,21,26)
• InChIKey: FQZUWOOGCOHWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-tetrazol-1-yl)phenyl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9230278
• LogD (pH = 7.4): 0.8661046
• Log P: 1.700277
• 摩尔折射率: 93.4841 cm^3
• 极化性: 33.538677 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6