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

• ChemBase编号: 343887
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C24H36N4O4/c1-18-15-19(3-4-22(18)31-2)17-28-10-7-25-24(30)21(28)16-23(29)27-8-5-20(6-9-27)26-11-13-32-14-12-26/h3-4,15,20-21H,5-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: PDIOVRGLOAMXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4045162
• LogD (pH = 7.4): 0.02487868
• Log P: 0.36925206
• 摩尔折射率: 123.6101 cm^3
• 极化性: 48.061405 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: 1.33
• LOG S: -0.39
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5