5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 776379
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(oc(=O)cc1C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C23H28FN3O3/c1-16-14-21(28)30-17(2)22(16)23(29)27-9-3-4-20(15-27)26-12-10-25(11-13-26)19-7-5-18(24)6-8-19/h5-8,14,20H,3-4,9-13,15H2,1-2H3
• InChIKey: BLKXRGZWORLMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,6-dimethylpyran-2-one
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5176936
• LogD (pH = 7.4): 2.2017148
• Log P: 2.6320705
• 摩尔折射率: 115.8067 cm^3
• 极化性: 43.28229 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: 2.16
• LOG S: -3.54
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3