methyl 4-[(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoate

• ChemBase编号: 496035
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H25N3O4/c1-4-5-6-15-16(22)20(2)11-12-21(15)18(24)19-14-9-7-13(8-10-14)17(23)25-3/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,24)
• InChIKey: BHBDRGXYHARSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoate
• IUPAC传统名: methyl 4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonylamino)benzoate
• 别名: methyl 4-{[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.572378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2555315
• LogD (pH = 7.4): 2.255529
• Log P: 2.2555315
• 摩尔折射率: 95.3675 cm^3
• 极化性: 36.01197 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6