(2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 475048
• Molecular Formular: C29H42N4O2
• Molecular Mass: 478.66938
• Monoisotopic Mass: 478.3307766
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(OCc2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H42N4O2/c1-3-16-32-17-14-26(15-18-32)33-21-25(19-28(33)29(34)30-4-2)31-20-23-10-12-27(13-11-23)35-22-24-8-6-5-7-9-24/h5-13,25-26,28,31H,3-4,14-22H2,1-2H3,(H,30,34)/t25-,28-/m0/s1
• InChIKey: XZFXJKQOLRTFNB-LSYYVWMOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.642906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.072766
• LogD (pH = 7.4): -0.4855973
• Log P: 3.4348605
• Molar Refractivity: 142.9886 cm^3
• Polarizability: 56.257534 Å^3
• Polar Surface Area: 56.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -3.61
• Polar Surface Area: 56.84 Å^2