1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 849880
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-17-8-6-16(7-9-17)19(24)10-11-20(25)23-13-3-12-22(14-15-23)18-4-1-2-5-18/h6-9,18H,1-5,10-15H2
• InChIKey: VQDKAWJCQMCDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-(4-cyclopentyl-1,4-diazepan-1-yl)-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.013286
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37016279
• LogD (pH = 7.4): 1.3972235
• Log P: 2.4006488
• 摩尔折射率: 96.5148 cm^3
• 极化性: 37.099186 Å^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.49