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

• ChemBase编号: 831858
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H22F2N2O2/c21-17-6-2-15(3-7-17)14-23-10-1-11-24(13-12-23)20(26)19(25)16-4-8-18(22)9-5-16/h2-9,19,25H,1,10-14H2
• InChIKey: WHQAZBUOYKWRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74913
• LogD (pH = 7.4): 2.2399182
• Log P: 2.4532015
• 摩尔折射率: 96.2803 cm^3
• 极化性: 36.615276 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4