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

• ChemBase编号: 498582
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3ccc(F)cc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)F)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H21FN6O/c21-16-6-4-15(5-7-16)13-26-12-2-1-3-19(26)20(28)23-17-8-10-18(11-9-17)27-14-22-24-25-27/h4-11,14,19H,1-3,12-13H2,(H,23,28)
• InChIKey: NPRJAKKWZCGWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6579728
• LogD (pH = 7.4): 2.9506218
• Log P: 3.0693765
• 摩尔折射率: 108.0012 cm^3
• 极化性: 39.79629 Å^3
• 极化表面积: 75.94 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: 3.96
• LOG S: -3.83
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5