methyl 6-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridine-3-carboxylate

• ChemBase编号: 509154
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-26-19(25)14-7-8-15(21-12-14)18(24)22-10-9-20-17(23)16(22)11-13-5-3-2-4-6-13/h2-8,12,16H,9-11H2,1H3,(H,20,23)
• InChIKey: ZEMFFLQFVSKJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-benzyl-3-oxopiperazine-1-carbonyl)pyridine-3-carboxylate
• 别名: methyl 6-[(2-benzyl-3-oxo-1-piperazinyl)carbonyl]nicotinate

理论计算性质

JChem

• Acid pKa: 13.365336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3911753
• LogD (pH = 7.4): 1.3911752
• Log P: 1.3911755
• 摩尔折射率: 94.3736 cm^3
• 极化性: 36.00995 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.43
• LOG S: -2.91
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4