2-[4-(hydroxymethyl)phenyl]-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 553017
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(CC(=O)N(Cc2cc(OC)ccc2)CC1)C(C(=O)O)c1ccc(cc1)CO
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-28-18-4-2-3-16(11-18)12-22-9-10-23(13-19(22)25)20(21(26)27)17-7-5-15(14-24)6-8-17/h2-8,11,20,24H,9-10,12-14H2,1H3,(H,26,27)
• InChIKey: HNCDIBGEQSHCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl]({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• 别名: [4-(hydroxymethyl)phenyl][4-(3-methoxybenzyl)-3-oxopiperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8461406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4573668
• LogD (pH = 7.4): -1.887701
• Log P: -0.025962578
• 摩尔折射率: 104.0535 cm^3
• 极化性: 40.31431 Å^3
• 极化表面积: 90.31 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: 2
• Log P: 1.64
• LOG S: -5.47
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7