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

• ChemBase编号: 848350
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(CC(=O)N(c2cc(OC)ccc2)CC1)C(C(=O)O)c1ccc(cc1)CO
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-27-17-4-2-3-16(11-17)22-10-9-21(12-18(22)24)19(20(25)26)15-7-5-14(13-23)6-8-15/h2-8,11,19,23H,9-10,12-13H2,1H3,(H,25,26)
• InChIKey: RYCPYYOSKVDJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6626322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6496173
• LogD (pH = 7.4): -2.0381675
• Log P: -0.047097526
• 摩尔折射率: 99.2185 cm^3
• 极化性: 38.468803 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.53
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6