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

• ChemBase ID: 495698
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H23N3O4/c24-18-3-1-2-15(8-18)11-23-12-16(9-17(13-23)20(26)27)19(25)22-10-14-4-6-21-7-5-14/h1-8,16-17,24H,9-13H2,(H,22,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: DXOJLGBZFNCPMJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3-hydroxyphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(3-hydroxyphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(3-hydroxybenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1145792
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6909295
• LogD (pH = 7.4): -1.6050471
• Log P: -1.5961614
• Molar Refractivity: 100.07 cm^3
• Polarizability: 38.730892 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.02
• LOG S: -1.34
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6