1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 674637
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(=O)COc2cc(F)ccc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN2O3/c1-19(2)13-17(22)7-4-9-20(10-8-17)16(21)12-23-15-6-3-5-14(18)11-15/h3,5-6,11,22H,4,7-10,12-13H2,1-2H3
• InChIKey: CANQJEQQNSZEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(3-fluorophenoxy)ethanone
• 别名: 4-[(dimethylamino)methyl]-1-[(3-fluorophenoxy)acetyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.366884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4210732
• LogD (pH = 7.4): -0.9123177
• Log P: 0.8545048
• 摩尔折射率: 86.7154 cm^3
• 极化性: 33.576607 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5