1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 403936
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C13H22N4O3/c18-9-13(20)4-2-6-16(8-5-13)12(19)3-1-7-17-11-14-10-15-17/h10-11,18,20H,1-9H2
• InChIKey: FFSXKDVPROTYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-(hydroxymethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5725034
• LogD (pH = 7.4): -1.5722613
• Log P: -1.572258
• 摩尔折射率: 85.8409 cm^3
• 极化性: 28.30866 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.01
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5