4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-4-ol

• ChemBase编号: 738595
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: c1(c(nc[nH]1)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C12H21N3O2/c1-10-11(14-9-13-10)7-15-5-2-3-12(17,8-16)4-6-15/h9,16-17H,2-8H2,1H3,(H,13,14)
• InChIKey: ZWLIZOAPFYHOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(5-methyl-3H-imidazol-4-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.631334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7800884
• LogD (pH = 7.4): -1.9271874
• Log P: -1.0833672
• 摩尔折射率: 66.5753 cm^3
• 极化性: 25.685896 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.32
• LOG S: 0.62
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3