3-(4-hydroxyphenyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

• ChemBase编号: 483215
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(CCN(CC1)C)C(CCNC(=O)c1cc(c2ccc(cc2)O)ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H29N3O2/c1-17(25-14-12-24(2)13-15-25)10-11-23-22(27)20-5-3-4-19(16-20)18-6-8-21(26)9-7-18/h3-9,16-17,26H,10-15H2,1-2H3,(H,23,27)
• InChIKey: TWVUUHPOZIPESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• 别名: 4'-hydroxy-N-[3-(4-methylpiperazin-1-yl)butyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.885386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22690989
• LogD (pH = 7.4): 1.5025239
• Log P: 2.5315309
• 摩尔折射率: 110.5036 cm^3
• 极化性: 43.64514 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.91
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6