2-{1-[(4-fluorophenyl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 383246
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C1(C(C1C(=O)N1CC(N(Cc2ccc(F)cc2)CC1)CCO)(C)C)(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H31FN2O2/c1-20(2)18(21(20,3)4)19(26)24-11-10-23(17(14-24)9-12-25)13-15-5-7-16(22)8-6-15/h5-8,17-18,25H,9-14H2,1-4H3
• InChIKey: PDECVTXRPGISKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 1.4998397
• LogD (pH = 7.4): 2.466434
• Log P: 2.514912
• 摩尔折射率: 101.4129 cm^3
• 极化性: 39.50028 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: 3.13
• LOG S: -4.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5