1-[(5-ethylpyridin-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 821977
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(Cc2ncc(cc2)CC)CCC(O)(CO)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H24N2O2/c1-2-13-4-5-14(16-10-13)11-17-8-3-6-15(19,12-18)7-9-17/h4-5,10,18-19H,2-3,6-9,11-12H2,1H3
• InChIKey: NPICSJXQTKYIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(5-ethyl-2-pyridinyl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2860662
• LogD (pH = 7.4): 0.38906235
• Log P: 0.8055211
• 摩尔折射率: 76.1146 cm^3
• 极化性: 29.79966 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: 0.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4