N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 655621
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(CN(CC1)C)CNC(=O)CCc1cc(O)ccc1)C
• Canonical SMILES: CN1CCN(C(C1)CNC(=O)CCc1cccc(c1)O)C
• InChI: InChI=1S/C16H25N3O2/c1-18-8-9-19(2)14(12-18)11-17-16(21)7-6-13-4-3-5-15(20)10-13/h3-5,10,14,20H,6-9,11-12H2,1-2H3,(H,17,21)
• InChIKey: ZDYKLSFIAWTSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.47964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3809453
• LogD (pH = 7.4): 0.3807973
• Log P: 0.92460364
• 摩尔折射率: 84.4058 cm^3
• 极化性: 32.878647 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.81
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5