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

• ChemBase ID: 329653
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-21(19(24)18-11-17(23)12-20-18)13-16-7-9-22(10-8-16)14-15-5-3-2-4-6-15/h2-6,16-18,20,23H,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: CFCHROSZVLTBEF-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.6835303
• LogD (pH = 7.4): -2.7233148
• Log P: 0.6074505
• Molar Refractivity: 95.8795 cm^3
• Polarizability: 37.690296 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -2.93
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5