(3S,5R)-5-(morpholine-4-carbonyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 649085
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: [C@@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cnccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2cccnc2)C[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c21-16(20-4-6-24-7-5-20)14-8-15(17(22)23)12-19(11-14)10-13-2-1-3-18-9-13/h1-3,9,14-15H,4-8,10-12H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: YOHBODQQAYPAHW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(morpholine-4-carbonyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(morpholine-4-carbonyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-(4-morpholinylcarbonyl)-1-(3-pyridinylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4071903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.005002
• LogD (pH = 7.4): -3.0154693
• Log P: -3.0033433
• Molar Refractivity: 87.4477 cm^3
• Polarizability: 34.05656 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -1.38
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4