N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 676629
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C1CCN(CC1)C
• InChI: InChI=1S/C24H31N3O2/c1-26-15-12-21(13-16-26)27-14-4-7-23(27)24(28)25-20-10-8-18(9-11-20)19-5-3-6-22(17-19)29-2/h3,5-6,8-11,17,21,23H,4,7,12-16H2,1-2H3,(H,25,28)
• InChIKey: DSLDCBPVPPZQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(1-methyl-4-piperidinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0693842
• LogD (pH = 7.4): 1.4550048
• Log P: 3.2365687
• Molar Refractivity: 118.6868 cm^3
• Polarizability: 46.88736 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -2.7
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4