N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 746275
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C24H25N3O2/c1-29-22-7-2-6-20(15-22)19-9-11-21(12-10-19)26-24(28)23-8-4-14-27(23)17-18-5-3-13-25-16-18/h2-3,5-7,9-13,15-16,23H,4,8,14,17H2,1H3,(H,26,28)
• InChIKey: FPTMORHFHSNUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(3-pyridinylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.123638
• LogD (pH = 7.4): 3.5444965
• Log P: 3.7165632
• Molar Refractivity: 115.6914 cm^3
• Polarizability: 45.57257 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -4.0
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5