N-{2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide

• ChemBase编号: 486758
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-14-5-3-6-16(11-14)12-21-10-4-7-18(24,17(21)23)13-19-8-9-20-15(2)22/h3,5-6,11,19,24H,4,7-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: BLFIYEUIYSWGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({[3-hydroxy-1-(3-methylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.450717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6451101
• LogD (pH = 7.4): -0.98609567
• Log P: 0.18888132
• 摩尔折射率: 92.9843 cm^3
• 极化性: 36.18712 Å^3
• 极化表面积: 81.67 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: -0.09
• LOG S: -2.87
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7