3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 823525
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1([C@](CCN(C1)CC(=O)NCc1cc(C(=O)O)ccc1C)(O)C)(C)C
• Canonical SMILES: O=C(CN1CC[C@](C(C1)(C)C)(C)O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13-5-6-14(17(23)24)9-15(13)10-20-16(22)11-21-8-7-19(4,25)18(2,3)12-21/h5-6,9,25H,7-8,10-12H2,1-4H3,(H,20,22)(H,23,24)/t19-/m0/s1
• InChIKey: ROJLPPXFDCXSJS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.1218505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0989679
• LogD (pH = 7.4): -1.278025
• Log P: -1.0958116
• 摩尔折射率: 96.8234 cm^3
• 极化性: 37.30929 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5