4-[(2R)-2-amino-4-methylpentanamido]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 334260
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(N1CCC(NC(=O)[C@@H](CC(C)C)N)CC1)Nc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1)N)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)12-16(19)17(23)20-15-8-10-22(11-9-15)18(24)21-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,23)(H,21,24)/t16-/m1/s1
• InChIKey: FOMWUKLVZYXJCY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-amino-4-methylpentanamido]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[(2R)-2-amino-4-methylpentanamido]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[(2R)-2-amino-4-methylpentanoyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420322
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4256294
• LogD (pH = 7.4): 0.18716283
• Log P: 1.2535317
• Molar Refractivity: 95.7439 cm^3
• Polarizability: 36.7656 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.15
• LOG S: -2.61
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5