5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 454072
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-17-8-9-18(15-22(17)28)23(29)27-10-4-5-19(16-27)25-11-13-26(14-12-25)21-7-3-2-6-20(21)24/h2-3,6-9,15,19,28H,4-5,10-14,16H2,1H3
• InChIKey: YRTAMQSESYVQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 5-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.20078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2789412
• LogD (pH = 7.4): 3.6759582
• Log P: 3.846245
• 摩尔折射率: 113.9472 cm^3
• 极化性: 42.565987 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3