3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 729328
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-3-6-17(9-15)13-24-8-4-7-20(26,19(24)25)14-21-11-18-12-22-16(2)10-23-18/h3,5-6,9-10,12,21,26H,4,7-8,11,13-14H2,1-2H3
• InChIKey: UCVJGBQFFZATPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.100666
• LogD (pH = 7.4): 0.4252332
• Log P: 0.6689889
• 摩尔折射率: 99.9588 cm^3
• 极化性: 39.011623 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.78
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6