1-methyl-4-({5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 575847
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(nnnc1C)c1cc(c2nc(no2)CC2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H21N7O/c1-12-19-21-22-24(12)15-5-3-4-14(11-15)17-18-16(20-25-17)10-13-6-8-23(2)9-7-13/h3-5,11,13H,6-10H2,1-2H3
• InChIKey: XPCHNNWIMUUDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9976324
• LogD (pH = 7.4): 0.70974976
• Log P: 2.1758065
• 摩尔折射率: 108.0771 cm^3
• 极化性: 36.42069 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.38
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4