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

• ChemBase编号: 473326
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2ccc(C(=O)C)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H23FN2O/c1-16(24)18-5-3-17(4-6-18)15-22-11-2-12-23(14-13-22)20-9-7-19(21)8-10-20/h3-10H,2,11-15H2,1H3
• InChIKey: STTYZILFZMYNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9777532
• LogD (pH = 7.4): 2.737966
• Log P: 3.4131916
• 摩尔折射率: 96.6339 cm^3
• 极化性: 36.28954 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4