1-(4-methoxyphenyl)-4-(6-methylpyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 444075
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H19N3O3/c1-13-4-3-5-16(19-13)18(23)20-10-11-21(17(22)12-20)14-6-8-15(24-2)9-7-14/h3-9H,10-12H2,1-2H3
• InChIKey: OGHSVFWRSKRNKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0178573
• LogD (pH = 7.4): 1.0179403
• Log P: 1.0179414
• 摩尔折射率: 88.9644 cm^3
• 极化性: 33.993435 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.04
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3