1-[(2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl]piperidine-4-carboxamide

• ChemBase ID: 226205
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)[C@@H](NC(=O)[C@@H]1CC[C@H](CC1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C25H37N3O3/c1-17(2)19-8-10-21(11-9-19)24(30)27-22(16-18-6-4-3-5-7-18)25(31)28-14-12-20(13-15-28)23(26)29/h3-7,17,19-22H,8-16H2,1-2H3,(H2,26,29)(H,27,30)/t19-,21-,22-/m0/s1
• InChIKey: NFLMBAJPCIVHSK-BVSLBCMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2S)-3-phenyl-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanoyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164282115
• PubChem CID: 71692171

CALCULATED PROPERTIES

• Acid pKa: 12.913282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9351473
• LogD (pH = 7.4): 2.935147
• Log P: 2.9351482
• Molar Refractivity: 121.2802 cm^3
• Polarizability: 47.485947 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds