3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-methylpiperazin-2-one

• ChemBase编号: 340994
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(C(=O)N1CCC(CC1)Oc1ccc(F)cc1)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c1-21-11-8-20-18(24)16(21)12-17(23)22-9-6-15(7-10-22)25-14-4-2-13(19)3-5-14/h2-5,15-16H,6-12H2,1H3,(H,20,24)
• InChIKey: ZJNOFWQYNYRTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-methylpiperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-methylpiperazin-2-one
• 别名: 3-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-4-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.05509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7212541
• LogD (pH = 7.4): 0.22924088
• Log P: 0.2756363
• 摩尔折射率: 91.1681 cm^3
• 极化性: 35.30489 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4