(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 554755
• Molecular Formular: C25H33ClN4O
• Molecular Mass: 441.00872
• Monoisotopic Mass: 440.23428938
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H33ClN4O/c1-27-25(31)24-15-23(18-30(24)17-20-8-5-9-21(26)14-20)28-22-10-12-29(13-11-22)16-19-6-3-2-4-7-19/h2-9,14,22-24,28H,10-13,15-18H2,1H3,(H,27,31)/t23-,24-/m0/s1
• InChIKey: FYNMJHLSGHNAEJ-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(1-benzyl-4-piperidinyl)amino]-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.063425
• LogD (pH = 7.4): 0.33204633
• Log P: 2.960438
• Molar Refractivity: 127.309 cm^3
• Polarizability: 50.058113 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -2.36
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7