{1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol

• ChemBase编号: 671974
• 分子式: C14H18F3NO
• 平均质量: 273.2940296
• 单一同位素质量: 273.13404886
• SMILES: c1(c(c(c(cc1)F)F)F)CN1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H18F3NO/c15-12-6-5-10(13(16)14(12)17)8-18-7-3-1-2-4-11(18)9-19/h5-6,11,19H,1-4,7-9H2
• InChIKey: XOQWDJHOFZRZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol
• IUPAC传统名: {1-[(2,3,4-trifluorophenyl)methyl]azepan-2-yl}methanol
• 别名: [1-(2,3,4-trifluorobenzyl)azepan-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.112075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3163519
• LogD (pH = 7.4): 2.7992766
• Log P: 3.0073483
• 摩尔折射率: 67.9554 cm^3
• 极化性: 25.572992 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.87
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3