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

• ChemBase编号: 326961
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c22-20-8-6-18(7-9-20)15-23-10-1-11-24(13-12-23)21(26)14-17-2-4-19(16-25)5-3-17/h2-9,25H,1,10-16H2
• InChIKey: VRLRNCNAXOGALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37968305
• LogD (pH = 7.4): 1.9656695
• Log P: 2.2583082
• 摩尔折射率: 101.5416 cm^3
• 极化性: 38.760994 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5