3-({2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 668922
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(CC(O)(CO)CCC1)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: OCC1(O)CCCN(C1)CC(=O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-12-3-4-13(16(22)23)7-14(12)8-18-15(21)9-19-6-2-5-17(24,10-19)11-20/h3-4,7,20,24H,2,5-6,8-11H2,1H3,(H,18,21)(H,22,23)
• InChIKey: SKYFRXQMJQPXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.1212273
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5672026
• LogD (pH = 7.4): -2.894194
• Log P: -2.5727315
• 摩尔折射率: 89.387 cm^3
• 极化性: 34.28926 Å^3
• 极化表面积: 110.1 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: 4
• Log P: 0.44
• LOG S: -2.03
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6