1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 402138
• 分子式: C14H19F2NO2
• 平均质量: 271.3029664
• 单一同位素质量: 271.13838529
• SMILES: N1(Cc2cc(c(cc2)F)F)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H19F2NO2/c15-12-3-2-11(8-13(12)16)9-17-6-1-4-14(19,10-18)5-7-17/h2-3,8,18-19H,1,4-7,9-10H2
• InChIKey: HQAYHBQYEFQQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(3,4-difluorobenzyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83281845
• LogD (pH = 7.4): 0.8469306
• Log P: 1.2691355
• 摩尔折射率: 69.5843 cm^3
• 极化性: 26.483513 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -0.69
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3