3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 336501
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O2/c1-16(2)15-26-12-9-24-22(28)20(26)14-21(27)25-10-7-18(8-11-25)13-17-3-5-19(23)6-4-17/h3-6,16,18,20H,7-15H2,1-2H3,(H,24,28)
• InChIKey: VQALQEDAYNCFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.451402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75713426
• LogD (pH = 7.4): 2.3165596
• Log P: 2.583486
• 摩尔折射率: 108.3147 cm^3
• 极化性: 41.865005 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -2.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5