1-[3-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 701235
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H25FN2O/c1-17(25)20-5-2-4-19(14-20)16-24-11-3-10-23(12-13-24)15-18-6-8-21(22)9-7-18/h2,4-9,14H,3,10-13,15-16H2,1H3
• InChIKey: KTLGMDVTWMONEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73579615
• LogD (pH = 7.4): 2.5146582
• Log P: 3.2465444
• 摩尔折射率: 100.748 cm^3
• 极化性: 38.519245 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5