2-[2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 695001
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCCC1)CCN(Cc1c(OCC(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)CCN1CCCCC1=O
• InChI: InChI=1S/C17H24N2O4/c1-18(10-11-19-9-5-4-8-16(19)20)12-14-6-2-3-7-15(14)23-13-17(21)22/h2-3,6-7H,4-5,8-13H2,1H3,(H,21,22)
• InChIKey: GXYLWSPKEJQCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxyacetic acid
• 别名: [2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6088307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5564665
• LogD (pH = 7.4): -1.7590176
• Log P: -1.56138
• 摩尔折射率: 86.9351 cm^3
• 极化性: 33.795033 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: 1.46
• LOG S: -2.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8