1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 731353
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H27FN4O/c1-4-15-12-23(9-10-24(15)13(2)3)19(25)8-7-18-21-16-6-5-14(20)11-17(16)22-18/h5-6,11,13,15H,4,7-10,12H2,1-3H3,(H,21,22)
• InChIKey: MRAFFZOQIZLYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 2-[3-(3-ethyl-4-isopropyl-1-piperazinyl)-3-oxopropyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.90096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31659847
• LogD (pH = 7.4): 1.6906143
• Log P: 2.550143
• 摩尔折射率: 96.2948 cm^3
• 极化性: 38.395535 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5