1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 735860
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(ncc1)C)CCCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H27FN4O/c1-17-22-9-13-24(17)11-2-4-20(26)25-12-3-10-23(14-15-25)16-18-5-7-19(21)8-6-18/h5-9,13H,2-4,10-12,14-16H2,1H3
• InChIKey: TVGYDFANTDRQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2540932
• LogD (pH = 7.4): 1.0909883
• Log P: 1.6198378
• 摩尔折射率: 101.2493 cm^3
• 极化性: 38.57555 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6