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

• ChemBase编号: 636826
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N2CCN(C(=O)C)CC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)NC(=O)N1CCCC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-14(24)21-10-12-22(13-11-21)17(18(25)26)15-4-6-16(7-5-15)20-19(27)23-8-2-3-9-23/h4-7,17H,2-3,8-13H2,1H3,(H,20,27)(H,25,26)
• InChIKey: REJPBCFRTZKZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0990305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2567575
• LogD (pH = 7.4): -2.4716253
• Log P: -2.2533283
• 摩尔折射率: 101.626 cm^3
• 极化性: 38.433987 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -4.4
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4