4-[(dimethylamino)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)azepan-4-ol

• ChemBase编号: 790143
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H24N6O/c1-20(2)13-16(23)9-6-11-21(12-10-16)15-17-18-19-22(15)14-7-4-3-5-8-14/h3-5,7-8,23H,6,9-13H2,1-2H3
• InChIKey: KWZAEYIQAGIFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(1-phenyl-1H-tetrazol-5-yl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7928978
• LogD (pH = 7.4): -0.47460774
• Log P: 1.5807995
• 摩尔折射率: 93.1724 cm^3
• 极化性: 34.781136 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.12
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4