4-(2-methoxypyridine-4-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 791863
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2cc(ncc2)OC)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-5-4-6-16(11-14)13-22-9-10-23(15(2)19(22)24)20(25)17-7-8-21-18(12-17)26-3/h4-8,11-12,15H,9-10,13H2,1-3H3
• InChIKey: ONCCRQALLDOPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridine-4-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-methoxypyridine-4-carbonyl)-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-methoxyisonicotinoyl)-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.578915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2438548
• LogD (pH = 7.4): 2.2438784
• Log P: 2.2438786
• 摩尔折射率: 99.4285 cm^3
• 极化性: 37.677433 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4