(2S,4R)-1-benzyl-4-[(1-benzylpiperidin-4-yl)amino]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 673082
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O/c1-26-25(30)24-16-23(19-29(24)18-21-10-6-3-7-11-21)27-22-12-14-28(15-13-22)17-20-8-4-2-5-9-20/h2-11,22-24,27H,12-19H2,1H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: KGOYFNQJWZOZNP-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.830131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7854497
• LogD (pH = 7.4): -0.301817
• Log P: 2.3563933
• Molar Refractivity: 122.5042 cm^3
• Polarizability: 48.229427 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: 2.66
• LOG S: -1.63
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7