1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

• ChemBase编号: 715735
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2
• InChIKey: ITOUMMPIRCELMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
• 别名: 1-benzyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5923729
• LogD (pH = 7.4): 2.2995381
• Log P: 2.779932
• 摩尔折射率: 100.4238 cm^3
• 极化性: 38.76881 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: 2.85
• LOG S: -4.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5