N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[(4-methylphenyl)formamido]propanamide

• ChemBase ID: 693928
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(c1ccc(cc1)C)NCCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H23N3O3/c1-11-2-4-12(5-3-11)16(22)18-9-7-15(21)19-13-6-8-17-10-14(13)20/h2-5,13-14,17,20H,6-10H2,1H3,(H,18,22)(H,19,21)/t13-,14-/m1/s1
• InChIKey: LOUANLHMMNGEKT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[(4-methylphenyl)formamido]propanamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[(4-methylphenyl)formamido]propanamide
• Synonyms: N-(3-{[(3R*,4R*)-3-hydroxypiperidin-4-yl]amino}-3-oxopropyl)-4-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.150566
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.5110772
• LogD (pH = 7.4): -2.3416274
• Log P: -0.35382342
• Molar Refractivity: 83.8307 cm^3
• Polarizability: 32.300457 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.53
• LOG S: -2.29
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5