(2S,4R)-1-benzyl-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 734179
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccccc1
• InChI: InChI=1S/C22H36N4O/c1-3-12-25-13-10-19(11-14-25)24-20-15-21(22(27)23-4-2)26(17-20)16-18-8-6-5-7-9-18/h5-9,19-21,24H,3-4,10-17H2,1-2H3,(H,23,27)/t20-,21+/m1/s1
• InChIKey: DUNZWJKNICOXES-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-ethyl-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6938884
• LogD (pH = 7.4): -1.1500735
• Log P: 1.8680586
• Molar Refractivity: 111.9128 cm^3
• Polarizability: 44.14392 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -1.37
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5