2-(3-{[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 665824
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(CN(Cc2cc(OCC(=O)N)ccc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C22H29N3O3/c1-22(2)16-24(11-12-25(22)18-7-9-19(27-3)10-8-18)14-17-5-4-6-20(13-17)28-15-21(23)26/h4-10,13H,11-12,14-16H2,1-3H3,(H2,23,26)
• InChIKey: CXJQQVKGTHNYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.017613126
• LogD (pH = 7.4): 1.7537873
• Log P: 2.7057323
• 摩尔折射率: 111.0395 cm^3
• 极化性: 42.831123 Å^3
• 极化表面积: 68.03 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7