1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 342298
• 分子式: C15H21F2NO3
• 平均质量: 301.3289464
• 单一同位素质量: 301.14894998
• SMILES: c1(c(cc(cc1F)CN1CCC(O)(CO)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H21F2NO3/c1-21-14-12(16)7-11(8-13(14)17)9-18-5-2-3-15(20,10-19)4-6-18/h7-8,19-20H,2-6,9-10H2,1H3
• InChIKey: JOKQPEIVUMIIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(3,5-difluoro-4-methoxybenzyl)-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): -0.69884056
• LogD (pH = 7.4): 0.8521109
• Log P: 1.1114641
• 摩尔折射率: 76.0475 cm^3
• 极化性: 29.039005 Å^3
• 极化表面积: 52.93 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: 0.55
• LOG S: -0.86
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4