3-(4-fluorophenoxymethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 539861
• 分子式: C17H18FN7O2
• 平均质量: 371.3689232
• 单一同位素质量: 371.15060107
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C17H18FN7O2/c18-13-3-5-14(6-4-13)27-10-12-2-1-7-24(9-12)17(26)15-8-19-21-16(15)25-11-20-22-23-25/h3-6,8,11-12H,1-2,7,9-10H2,(H,19,21)
• InChIKey: MPPOLYROXCUNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.996307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5043578
• LogD (pH = 7.4): 1.5043734
• Log P: 1.5043747
• 摩尔折射率: 98.7854 cm^3
• 极化性: 35.04925 Å^3
• 极化表面积: 101.82 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: 0.48
• LOG S: -2.32
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5