1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 352673
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H31NO3/c1-18(2,22)10-8-16-4-6-17(7-5-16)14-20-12-3-9-19(23,15-21)11-13-20/h4-7,21-23H,3,8-15H2,1-2H3
• InChIKey: GNVPKNGILSEQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.824331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5646058
• LogD (pH = 7.4): 0.018838111
• Log P: 1.6467633
• 摩尔折射率: 94.3804 cm^3
• 极化性: 36.8435 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.36
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6