(3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 616833
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCOc2ccccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-9-6-12-26-18-7-2-1-3-8-18)16-13-17(15-21-14-16)20(25)23-10-4-5-11-23/h1-3,7-8,16-17,21H,4-6,9-15H2,(H,22,24)/t16-,17+/m1/s1
• InChIKey: ZREMCHFUWMHIOW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-(3-phenoxypropyl)-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4533014
• LogD (pH = 7.4): -0.9772007
• Log P: 0.5817414
• Molar Refractivity: 100.3003 cm^3
• Polarizability: 39.276962 Å^3
• Polar Surface Area: 70.67 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: 1.39
• LOG S: -3.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7