4-[3-(2-methoxyethyl)-5-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 546664
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nc(n1)CCOC)c1ccc(n2nnnc2)cc1)C1CCN(CC1)C
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(cc1)n1cnnn1)C1CCN(CC1)C
• InChI: InChI=1S/C18H24N8O/c1-24-10-7-16(8-11-24)26-18(20-17(21-26)9-12-27-2)14-3-5-15(6-4-14)25-13-19-22-23-25/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: PXHYTVKMALXVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0335963
• LogD (pH = 7.4): -0.35557792
• Log P: 1.1971397
• 摩尔折射率: 127.4003 cm^3
• 极化性: 39.754566 Å^3
• 极化表面积: 86.78 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: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.0
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6