methyl 4-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 706404
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H21N3O4/c1-25-17-13-15(7-8-20-17)18(23)22-11-9-21(10-12-22)16-5-3-14(4-6-16)19(24)26-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: BXUSGOLPAKJFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(2-methoxyisonicotinoyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.232011
• LogD (pH = 7.4): 2.232068
• Log P: 2.2320688
• 摩尔折射率: 98.1235 cm^3
• 极化性: 36.606514 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5