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

• ChemBase编号: 666085
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C16H21FN2O3/c1-12(20)18-7-8-19(11-15(21)10-18)16(22)6-5-13-3-2-4-14(17)9-13/h2-4,9,15,21H,5-8,10-11H2,1H3
• InChIKey: SUOPWEIXTRJOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.282353
• LogD (pH = 7.4): 0.28235316
• Log P: 0.2823532
• 摩尔折射率: 80.0824 cm^3
• 极化性: 30.773537 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3