2-(2-oxo-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazin-1-yl)acetic acid

• ChemBase编号: 313950
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)OCCc2ccccc2)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN(CC1=O)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-20-15-22(11-12-23(20)16-21(25)26)14-18-6-8-19(9-7-18)27-13-10-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,25,26)
• InChIKey: FRTKJNVCCNXPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazin-1-yl)acetic acid
• IUPAC传统名: (2-oxo-4-{[4-(2-phenylethoxy)phenyl]methyl}piperazin-1-yl)acetic acid
• 别名: {2-oxo-4-[4-(2-phenylethoxy)benzyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3498752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18915586
• LogD (pH = 7.4): -1.148451
• Log P: -0.10248668
• 摩尔折射率: 102.2473 cm^3
• 极化性: 39.612297 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8