6-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 687591
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O3/c1-23(2)15-18(28)14-21(30-23)22(29)27-9-5-6-17(16-27)25-10-12-26(13-11-25)20-8-4-3-7-19(20)24/h3-4,7-8,14,17H,5-6,9-13,15-16H2,1-2H3
• InChIKey: PIXOKULTOGZMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5924424
• LogD (pH = 7.4): 2.4844592
• Log P: 2.5239346
• 摩尔折射率: 115.6849 cm^3
• 极化性: 43.528927 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3