3-butyl-1-methyl-4-[3-methyl-4-(morpholin-4-yl)benzoyl]piperazin-2-one

• ChemBase编号: 747772
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-4-5-6-19-21(26)22(3)9-10-24(19)20(25)17-7-8-18(16(2)15-17)23-11-13-27-14-12-23/h7-8,15,19H,4-6,9-14H2,1-3H3
• InChIKey: KYZVERJJXUHRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-methyl-4-(morpholin-4-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-methyl-4-(morpholin-4-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-methyl-4-(4-morpholinyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.601493
• LogD (pH = 7.4): 2.6014948
• Log P: 2.6014948
• 摩尔折射率: 107.4252 cm^3
• 极化性: 40.454765 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5