(2R)-1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 573610
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C21H31N3O4/c1-14(2)23-11-8-16(9-12-23)28-19-13-15(6-7-18(19)27-3)21(26)24-10-4-5-17(24)20(22)25/h6-7,13-14,16-17H,4-5,8-12H2,1-3H3,(H2,22,25)/t17-/m1/s1
• InChIKey: LAZOUCWGDUNXNU-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1301854
• LogD (pH = 7.4): -0.51418686
• Log P: 1.0448793
• Molar Refractivity: 107.6678 cm^3
• Polarizability: 41.59035 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.1
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6