N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide

• ChemBase编号: 125915
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C1COCCN1c1ccc(cc1)C(=O)NC1CCc2c(C1)c(ccc2C)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(c2c1CC(CC2)NC(=O)c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C27H36N4O2/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32)
• InChIKey: IHDRUIHIJWCTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide
• 别名: AR-A000002

登记号

• PubChem SID: 162220259
• PubChem CID: 9846516; 9828909
• Chemspider ID: 8022230
• 维基百科标题: AR-A000002

理论计算性质

• Acid pKa: 15.779139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6810038
• LogD (pH = 7.4): 3.4129817
• Log P: 3.963049
• 摩尔折射率: 136.0045 cm^3
• 极化性: 50.76685 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true