2-(4-acetylpiperazin-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 612259
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)C)CCN(C(c2cc(C(=O)NCCCC)ccc2)C(=O)O)CC1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)C(N1CCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-3-4-8-20-18(24)16-7-5-6-15(13-16)17(19(25)26)22-11-9-21(10-12-22)14(2)23/h5-7,13,17H,3-4,8-12H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: UMXVNEBHACTLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)[3-(butylcarbamoyl)phenyl]acetic acid
• 别名: (4-acetylpiperazin-1-yl){3-[(butylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2276134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4836447
• LogD (pH = 7.4): -1.9901353
• Log P: -1.4677513
• 摩尔折射率: 98.6006 cm^3
• 极化性: 37.801643 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.58
• LOG S: -5.25
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7