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

• ChemBase编号: 435405
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C18H21N7O2/c1-13-5-2-3-7-16(13)27-11-14-6-4-8-24(10-14)18(26)15-9-19-21-17(15)25-12-20-22-23-25/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,19,21)
• InChIKey: IDGZHYJSCNEQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxymethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(2-methylphenoxymethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• 别名: 3-[(2-methylphenoxy)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): 1.8750772
• LogD (pH = 7.4): 1.8750929
• Log P: 1.8750942
• 摩尔折射率: 103.6102 cm^3
• 极化性: 37.055904 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: 0.82
• LOG S: -2.58
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5