2-(4-acetylpiperazin-1-yl)-2-{4-[(butylcarbamoyl)amino]phenyl}acetic acid

• ChemBase编号: 784576
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)C)CCN(C(C(=O)O)c2ccc(NC(=O)NCCCC)cc2)CC1
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)C(N1CCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-3-4-9-20-19(27)21-16-7-5-15(6-8-16)17(18(25)26)23-12-10-22(11-13-23)14(2)24/h5-8,17H,3-4,9-13H2,1-2H3,(H,25,26)(H2,20,21,27)
• InChIKey: YGDYLTMRSMRERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-{4-[(butylcarbamoyl)amino]phenyl}acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)({4-[(butylcarbamoyl)amino]phenyl})acetic acid
• 别名: (4-acetylpiperazin-1-yl)(4-{[(butylamino)carbonyl]amino}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.179992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5542328
• LogD (pH = 7.4): -1.7697762
• Log P: -1.5508898
• 摩尔折射率: 103.0619 cm^3
• 极化性: 39.15158 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -5.58
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7