(3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 658526
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1cc(c(cc1)O)C
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(c(c2)C)O)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O4/c1-14-8-16(2-3-19(14)25)11-24-12-17(9-18(13-24)21(27)28)20(26)23-10-15-4-6-22-7-5-15/h2-8,17-18,25H,9-13H2,1H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: YATKKZOVHKWUSD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(4-hydroxy-3-methylbenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.155581
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1796942
• LogD (pH = 7.4): -1.082341
• Log P: -1.080254
• 摩尔折射率: 105.1112 cm^3
• 极化性: 40.49309 Å^3
• 极化表面积: 102.76 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: 3
• Log P: 0.48
• LOG S: -0.53
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6