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

• ChemBase编号: 332051
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C23H28FN3O3/c24-20-4-2-1-3-19(20)13-17-5-9-26(10-6-17)22(28)14-21-23(29)25-8-11-27(21)15-18-7-12-30-16-18/h1-4,7,12,16-17,21H,5-6,8-11,13-15H2,(H,25,29)
• InChIKey: IAAKRLKWFSAAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.758811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6522431
• LogD (pH = 7.4): 2.1901
• Log P: 2.2039015
• 摩尔折射率: 111.6965 cm^3
• 极化性: 42.82297 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.07
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6