4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 388745
• 分子式: C23H33FN4O4
• 平均质量: 448.5309232
• 单一同位素质量: 448.24858378
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C23H33FN4O4/c1-31-19-3-2-17(20(24)14-19)16-28-9-6-25-23(30)21(28)15-22(29)27-7-4-18(5-8-27)26-10-12-32-13-11-26/h2-3,14,18,21H,4-13,15-16H2,1H3,(H,25,30)
• InChIKey: QEUQLBUHLXVLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-{2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.222359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1540105
• LogD (pH = 7.4): -0.3169755
• Log P: -0.001467404
• 摩尔折射率: 118.7853 cm^3
• 极化性: 46.00072 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.08
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5