3-(4-{[4-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 692902
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2ccc(c3c(C)cccc3)cc2)CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-17-4-2-3-5-20(17)19-8-6-18(7-9-19)16-24-14-12-23(13-15-24)11-10-21(22)25/h2-9H,10-16H2,1H3,(H2,22,25)
• InChIKey: XEERUGJWFZCAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[4-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)propanamide
• 别名: 3-{4-[(2'-methylbiphenyl-4-yl)methyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.439825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14598289
• LogD (pH = 7.4): 1.5797551
• Log P: 2.8304625
• 摩尔折射率: 103.4344 cm^3
• 极化性: 41.383385 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6