N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 697878
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C22H29N3O3/c1-17-3-2-4-19(15-17)25-13-11-24(12-14-25)10-9-22(28)23-16-21(27)18-5-7-20(26)8-6-18/h2-8,15,21,26-27H,9-14,16H2,1H3,(H,23,28)
• InChIKey: HGVZRALHHCEJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.491957
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.23133789
• LogD (pH = 7.4): 1.5386723
• Log P: 2.1817284
• 摩尔折射率: 111.6368 cm^3
• 极化性: 42.62517 Å^3
• 极化表面积: 76.04 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: 3
• Log P: 1.81
• LOG S: -2.96
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7