(2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 835530
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1([C@H](C(=O)NC2(CC2)Cc2cc(ccc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O/c1-16-4-2-5-17(14-16)15-21(9-10-21)23-20(25)19-6-3-13-24(19)18-7-11-22-12-8-18/h2,4-5,14,18-19,22H,3,6-13,15H2,1H3,(H,23,25)/t19-/m0/s1
• InChIKey: YZDJLRHXBRIZNT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[1-(3-methylbenzyl)cyclopropyl]-1-piperidin-4-yl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6088572
• LogD (pH = 7.4): -0.632888
• Log P: 2.2622871
• Molar Refractivity: 101.7439 cm^3
• Polarizability: 39.96302 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5