1-(2-methoxyphenyl)-4-(2-methoxypyridine-4-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 632720
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)CN(C(=O)c2cc(ncc2)OC)C(C1)C)c1c(OC)cccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H21N3O4/c1-13-11-22(15-6-4-5-7-16(15)25-2)18(23)12-21(13)19(24)14-8-9-20-17(10-14)26-3/h4-10,13H,11-12H2,1-3H3
• InChIKey: OFDNWQZBMKXHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(2-methoxypyridine-4-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(2-methoxypyridine-4-carbonyl)-5-methylpiperazin-2-one
• 别名: 4-(2-methoxyisonicotinoyl)-1-(2-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.233768
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3540583
• LogD (pH = 7.4): 1.3540817
• Log P: 1.3540822
• 摩尔折射率: 95.9404 cm^3
• 极化性: 36.60494 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4