(2S)-2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 385272
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O3/c18-15(22)11-21-8-6-13(7-9-21)17(24)20-14(16(19)23)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,18,22)(H2,19,23)(H,20,24)/t14-/m0/s1
• InChIKey: IDAXJEBSOJXEJV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-3-phenylpropanamide
• Synonyms: N-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728891
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.58872
• LogD (pH = 7.4): -1.0243013
• Log P: -0.7528144
• Molar Refractivity: 90.0154 cm^3
• Polarizability: 35.02866 Å^3
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.61
• Polar Surface Area: 118.52 Å^2
• Rotatable Bonds: 7