2-butyl-4-methyl-3-oxo-N-[4-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 655907
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)Nc2ccc(Oc3cnccc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-3-4-7-19-20(26)24(2)13-14-25(19)21(27)23-16-8-10-17(11-9-16)28-18-6-5-12-22-15-18/h5-6,8-12,15,19H,3-4,7,13-14H2,1-2H3,(H,23,27)
• InChIKey: NQDSBMNRKXQDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-3-oxo-N-[4-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-3-oxo-N-[4-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-3-oxo-N-[4-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4873338
• LogD (pH = 7.4): 2.5340316
• Log P: 2.5346694
• 摩尔折射率: 107.4261 cm^3
• 极化性: 40.99084 Å^3
• 极化表面积: 74.77 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: 2.49
• LOG S: -4.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6