4-(6-hydroxyhexyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 439435
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CN(C(C1)C)CCCCCCO)c1ccc(cc1)C
• Canonical SMILES: OCCCCCCN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O2/c1-15-7-9-17(10-8-15)20-13-16(2)19(14-18(20)22)11-5-3-4-6-12-21/h7-10,16,21H,3-6,11-14H2,1-2H3
• InChIKey: RWHRPQNUIJRMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-hydroxyhexyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(6-hydroxyhexyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(6-hydroxyhexyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.059886
• LogD (pH = 7.4): 2.374854
• Log P: 2.50135
• 摩尔折射率: 89.9612 cm^3
• 极化性: 34.964054 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7