(3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 450362
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2cccc(c2)O)C[C@H](C1)C(=O)O)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H23N3O4/c1-13-5-6-17(9-21-13)22-19(25)15-8-16(20(26)27)12-23(11-15)10-14-3-2-4-18(24)7-14/h2-7,9,15-16,24H,8,10-12H2,1H3,(H,22,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: IHPQPIQFBPJWSD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-hydroxyphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-hydroxybenzyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0192726
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2374605
• LogD (pH = 7.4): -1.1866921
• Log P: -1.1736773
• 摩尔折射率: 101.6073 cm^3
• 极化性: 38.648888 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.07
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5