1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}hex-5-yn-1-one

• ChemBase编号: 599049
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(C(=O)CCCC#C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: C#CCCCC(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N2O/c1-3-4-5-9-18(21)20-12-10-19(11-13-20)15-17-8-6-7-16(2)14-17/h1,6-8,14H,4-5,9-13,15H2,2H3
• InChIKey: ZEIOFAZNUZHCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}hex-5-yn-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}hex-5-yn-1-one
• 别名: 1-hex-5-ynoyl-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0621542
• LogD (pH = 7.4): 2.53039
• Log P: 2.729165
• 摩尔折射率: 86.8547 cm^3
• 极化性: 33.27025 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6