4,4,4-trifluoro-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one

• ChemBase编号: 759289
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O/c16-15(17,18)8-7-14(21)20-10-4-9-19(11-12-20)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
• InChIKey: PIPUGOZEFDYWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
• 别名: 1-phenyl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4669561
• LogD (pH = 7.4): 2.5493705
• Log P: 2.5505295
• 摩尔折射率: 75.6845 cm^3
• 极化性: 27.774664 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: 1
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4