1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 821918
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-19(2,23-12-14-25-15-13-23)18(24)22-9-3-8-21(10-11-22)17-6-4-16(20)5-7-17/h4-7H,3,8-15H2,1-2H3
• InChIKey: IZSXNLYSFFTXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[2-methyl-2-(4-morpholinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.23272
• LogD (pH = 7.4): 2.0051079
• Log P: 2.0324934
• 摩尔折射率: 97.6004 cm^3
• 极化性: 37.048542 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3