1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 791485
• Molecular Formular: C28H30N2O2
• Molecular Mass: 426.55
• Monoisotopic Mass: 426.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N2O2/c1-32-27-11-5-9-24(19-27)21-8-4-10-25(16-21)29-28(31)20-12-14-30(15-13-20)26-17-22-6-2-3-7-23(22)18-26/h2-11,16,19-20,26H,12-15,17-18H2,1H3,(H,29,31)
• InChIKey: PXPHVLWJLYODBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-(3'-methoxy-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9176427
• LogD (pH = 7.4): 3.2113554
• Log P: 5.299926
• Molar Refractivity: 130.5941 cm^3
• Polarizability: 51.14716 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -6.41
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4