2-[4-(3,5-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 756423
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H27FN2O2/c1-16-11-17(2)13-19(12-16)22(27)25-9-8-24(21(15-25)7-10-26)14-18-3-5-20(23)6-4-18/h3-6,11-13,21,26H,7-10,14-15H2,1-2H3
• InChIKey: LHTKEFCXIZCMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,5-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(3,5-dimethylbenzoyl)-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.45477
• LogD (pH = 7.4): 3.3966956
• Log P: 3.4420004
• 摩尔折射率: 106.7192 cm^3
• 极化性: 40.23927 Å^3
• 极化表面积: 43.78 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: 2.35
• LOG S: -3.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5