(3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 512082
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H](C[C@@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-16-3-1-2-13(8-16)10-19-11-14(9-15(12-19)18(23)24)17(22)20-4-6-25-7-5-20/h1-3,8,14-15,21H,4-7,9-12H2,(H,23,24)/t14-,15-/m0/s1
• InChIKey: XBHXDZVLFLPAPQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-hydroxybenzyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3324304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.090109
• LogD (pH = 7.4): -2.1062324
• Log P: -2.08896
• 摩尔折射率: 91.5855 cm^3
• 极化性: 35.56293 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.54
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4