2-(4-fluorophenyl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxyethan-1-one

• ChemBase编号: 718925
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H20F2N2O2/c20-15-4-2-14(3-5-15)18(24)19(25)23-11-1-10-22(12-13-23)17-8-6-16(21)7-9-17/h2-9,18,24H,1,10-13H2
• InChIKey: HVBSKYMXXVTLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxyethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.414176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596116
• LogD (pH = 7.4): 2.6195374
• Log P: 2.6198485
• 摩尔折射率: 92.1662 cm^3
• 极化性: 34.414967 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3