2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 435936
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCCC1)CN1CCN(C(C(=O)O)c2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(=O)O)N1CCN(CC1)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)28-18-7-5-17(6-8-18)20(21(26)27)24-13-11-22(12-14-24)15-19(25)23-9-3-4-10-23/h5-8,16,20H,3-4,9-15H2,1-2H3,(H,26,27)
• InChIKey: GWRKVBWERJQIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl})acetic acid
• 别名: (4-isopropoxyphenyl)[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.2176891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1170993
• LogD (pH = 7.4): -1.2215229
• Log P: -1.1172994
• 摩尔折射率: 107.3525 cm^3
• 极化性: 41.9486 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.18
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7