1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 679628
• 分子式: C16H24F2N2O
• 平均质量: 298.3713664
• 单一同位素质量: 298.18566984
• SMILES: c1(CN2CCC(CN(C)C)(O)CCC2)c(F)cccc1F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H24F2N2O/c1-19(2)12-16(21)7-4-9-20(10-8-16)11-13-14(17)5-3-6-15(13)18/h3,5-6,21H,4,7-12H2,1-2H3
• InChIKey: KZQOZFBXCFLOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-(2,6-difluorobenzyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.462999
• LogD (pH = 7.4): -0.47755152
• Log P: 1.9778819
• 摩尔折射率: 81.3111 cm^3
• 极化性: 31.013554 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4