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

• ChemBase编号: 315910
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)OCc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O3/c26-21-8-6-19(7-9-21)17-29-15-12-27-25(31)23(29)16-24(30)28-13-10-22(11-14-28)32-18-20-4-2-1-3-5-20/h1-9,22-23H,10-18H2,(H,27,31)
• InChIKey: KWRLRILWDNFLOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5150247
• LogD (pH = 7.4): 2.0211403
• Log P: 2.0335574
• 摩尔折射率: 120.8846 cm^3
• 极化性: 46.697723 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7