4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 783599
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-16-4-7-20-8-10-21(11-9-20)17-23-14-15-24(22(26)18-23)13-12-19-5-2-1-3-6-19/h1-3,5-6,8-11,25H,12-18H2
• InChIKey: FPHZLDRFBODYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7988224
• LogD (pH = 7.4): 2.5542893
• Log P: 2.581139
• 摩尔折射率: 102.1473 cm^3
• 极化性: 39.863644 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: 3.13
• LOG S: -4.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7