(2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 584114
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)N)CC
• InChI: InChI=1S/C21H34N4O/c1-3-24(4-2)21(26)20-14-18(22)16-25(20)19-10-12-23(13-11-19)15-17-8-6-5-7-9-17/h5-9,18-20H,3-4,10-16,22H2,1-2H3/t18-,20+/m1/s1
• InChIKey: VRZJVYSVLBQGPO-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.108425
• LogD (pH = 7.4): -2.503748
• Log P: 1.1366318
• Molar Refractivity: 107.5109 cm^3
• Polarizability: 42.298836 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.55
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 6