2-(3-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 614988
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cc(OCC(=O)N)ccc2)CC1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-4-9-20(16)24-11-10-23(17(2)13-24)14-18-7-5-8-19(12-18)26-15-21(22)25/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,22,25)
• InChIKey: KBHDUTCAPLPZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.412362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6781577
• LogD (pH = 7.4): 2.4358993
• Log P: 3.0962481
• 摩尔折射率: 104.9793 cm^3
• 极化性: 40.243496 Å^3
• 极化表面积: 58.8 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: 2.79
• LOG S: -4.16
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6