4-[(2R)-2-amino-2-phenylacetamido]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 489407
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(NC1CCN(C(=O)NCC)CC1)[C@@H](c1ccccc1)N
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)[C@@H](c1ccccc1)N
• InChI: InChI=1S/C16H24N4O2/c1-2-18-16(22)20-10-8-13(9-11-20)19-15(21)14(17)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11,17H2,1H3,(H,18,22)(H,19,21)/t14-/m1/s1
• InChIKey: YPJYNKVFLGBEPA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-amino-2-phenylacetamido]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[(2R)-2-amino-2-phenylacetamido]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{[(2R)-2-amino-2-phenylacetyl]amino}-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046908
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.470309
• LogD (pH = 7.4): -0.79546773
• Log P: -0.29367375
• Molar Refractivity: 85.1245 cm^3
• Polarizability: 33.093735 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.58
• LOG S: -1.92
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4