2-(4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase ID: 818348
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(CC(=O)O)cc1)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O4/c24-18-13-23(12-15-6-4-14(5-7-15)11-19(25)26)10-8-16(18)22-20(27)17-3-1-2-9-21-17/h1-7,9,16,18,24H,8,10-13H2,(H,22,27)(H,25,26)/t16-,18-/m1/s1
• InChIKey: ZORKEWKABXWVDS-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC Traditional name: (4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid
• Synonyms: [4-({(3R*,4R*)-3-hydroxy-4-[(pyridin-2-ylcarbonyl)amino]piperidin-1-yl}methyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0269365
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8050057
• LogD (pH = 7.4): -1.8710495
• Log P: -1.7992527
• Molar Refractivity: 99.9726 cm^3
• Polarizability: 38.53985 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: -0.3
• LOG S: -2.95
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6