1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one

• ChemBase编号: 821801
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CN(C(=O)CCc2cc(F)ccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C18H27FN2O/c1-4-17-13-20(10-11-21(17)14(2)3)18(22)9-8-15-6-5-7-16(19)12-15/h5-7,12,14,17H,4,8-11,13H2,1-3H3
• InChIKey: WIUYEPTWSGRAHK-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-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
• 别名: 2-ethyl-4-[3-(3-fluorophenyl)propanoyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.76871306
• LogD (pH = 7.4): 2.542824
• Log P: 3.3982742
• 摩尔折射率: 87.9589 cm^3
• 极化性: 34.08033 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5