1-cyclobutanecarbonyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 864704
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@@H](Cc2ccccc2)COC)CC1
• Canonical SMILES: COC[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-15-19(14-16-6-3-2-4-7-16)22-20(24)17-10-12-23(13-11-17)21(25)18-8-5-9-18/h2-4,6-7,17-19H,5,8-15H2,1H3,(H,22,24)/t19-/m0/s1
• InChIKey: REBLOJJMQJNMRZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]piperidine-4-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-methoxyethyl]-1-(cyclobutylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1571982
• LogD (pH = 7.4): 2.1571987
• Log P: 2.1571987
• Molar Refractivity: 101.4416 cm^3
• Polarizability: 39.603092 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.82
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7