1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 497054
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N1CC(CN(Cc2ccccc2)CC1)O)C(c1ccccc1)(C)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C(c1ccccc1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2,19-11-7-4-8-12-19)21(26)24-14-13-23(16-20(25)17-24)15-18-9-5-3-6-10-18/h3-12,20,25H,13-17H2,1-2H3
• InChIKey: ZQWRFMSZFADNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-methyl-2-phenylpropan-1-one
• 别名: 1-benzyl-4-(2-methyl-2-phenylpropanoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4966135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.240849
• LogD (pH = 7.4): 2.9019647
• Log P: 3.291662
• 摩尔折射率: 104.6819 cm^3
• 极化性: 40.97604 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: 2.98
• LOG S: -4.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4