4-phenyl-3-({1-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 677951
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@@H](n2nnnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N8O2/c1-13(25-12-19-22-23-25)17(27)24-9-7-14(8-10-24)11-16-20-21-18(28)26(16)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3,(H,21,28)/t13-/m0/s1
• InChIKey: LKXZBGLTCXOGAF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-({1-[(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-({1-[(2S)-2-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-({1-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84667355
• LogD (pH = 7.4): 0.84439975
• Log P: 0.8467027
• 摩尔折射率: 113.8819 cm^3
• 极化性: 38.13041 Å^3
• 极化表面积: 108.61 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: -0.07
• LOG S: -3.24
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5