(3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 514167
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2n(ncc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H27N5O3/c1-21-15(3-5-20-21)2-4-19-16(23)13-10-14(12-18-11-13)17(24)22-6-8-25-9-7-22/h3,5,13-14,18H,2,4,6-12H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: HEUCJPVDFWTCFM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6494327
• LogD (pH = 7.4): -3.1732144
• Log P: -1.6142719
• Molar Refractivity: 104.6751 cm^3
• Polarizability: 36.065716 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.39
• LOG S: -1.87
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5