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

• ChemBase编号: 396851
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1CC[C@]([C@@H](C1)C)(C)O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-12-4-5-14(17(22)23)8-15(12)9-19-16(21)11-20-7-6-18(3,24)13(2)10-20/h4-5,8,13,24H,6-7,9-11H2,1-3H3,(H,19,21)(H,22,23)/t13-,18+/m1/s1
• InChIKey: GDOPSXOYBWWAFF-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1213408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6153456
• LogD (pH = 7.4): -1.7511452
• Log P: -1.6102947
• 摩尔折射率: 92.4805 cm^3
• 极化性: 35.472496 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: 1.56
• LOG S: -2.97
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5