N-tert-butyl-2-(4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 355520
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(CN(Cc2ccc(OCC(=O)NC(C)(C)C)cc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H31N3O3/c1-19(2,3)20-18(24)14-25-17-7-5-15(6-8-17)11-22-10-9-21(4)16(12-22)13-23/h5-8,16,23H,9-14H2,1-4H3,(H,20,24)
• InChIKey: UJSNTWGSNYZAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.6863165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.685801
• LogD (pH = 7.4): 0.08851173
• Log P: 0.92243236
• 摩尔折射率: 99.6856 cm^3
• 极化性: 39.092293 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7