N-[(6-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 733517
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCN(CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H26N4O2/c1-15-11-17(3-5-19(15)26)14-23-7-9-24(10-8-23)20-6-4-18(13-22-20)12-21-16(2)25/h3-6,11,13,26H,7-10,12,14H2,1-2H3,(H,21,25)
• InChIKey: SPSRDIYKQMQCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(6-{4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl}pyridin-3-yl)methyl]acetamide
• 别名: N-({6-[4-(4-hydroxy-3-methylbenzyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.852011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07338565
• LogD (pH = 7.4): 1.8070836
• Log P: 2.1841385
• 摩尔折射率: 104.2452 cm^3
• 极化性: 39.263256 Å^3
• 极化表面积: 68.7 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: 0.96
• LOG S: -2.02
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5