2-(1,4-dimethylpiperazin-2-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide

• ChemBase编号: 786909
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(CC(=O)NCCc2cc(Oc3ccccc3)ccc2)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24-13-14-25(2)19(17-24)16-22(26)23-12-11-18-7-6-10-21(15-18)27-20-8-4-3-5-9-20/h3-10,15,19H,11-14,16-17H2,1-2H3,(H,23,26)
• InChIKey: ZOSRMUCMBSHVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.696136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23363666
• LogD (pH = 7.4): 1.492377
• Log P: 2.742207
• 摩尔折射率: 108.8197 cm^3
• 极化性: 42.618816 Å^3
• 极化表面积: 44.81 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: 2.48
• LOG S: -4.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7