N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide

• ChemBase ID: 666938
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: [C@H]1([C@@H](N2CCCCC2)COC1)NC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-5-7-15(8-6-14)20-18(23)11-19(24)21-16-12-25-13-17(16)22-9-3-2-4-10-22/h5-8,16-17H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: BNBCIRYOQRCDAP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide
• Synonyms: N-(4-methylphenyl)-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6127252
• LogD (pH = 7.4): 1.1447248
• Log P: 1.8033838
• Molar Refractivity: 97.6012 cm^3
• Polarizability: 37.364445 Å^3
• Polar Surface Area: 70.67 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: 2.63
• LOG S: -3.96
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5