1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 864763
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H21N3O3/c1-14-5-3-8-17(20-14)19(24)22-10-9-21(18(23)13-22)12-15-6-4-7-16(11-15)25-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: MNMWWEUYPIWIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[(6-methyl-2-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -2.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.62

JChem

• 摩尔折射率: 93.7994 cm^3
• 极化性: 35.840714 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.402119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.084372
• LogD (pH = 7.4): 1.084455
• Log P: 1.0844561