N-[4-(3-methoxyphenyl)phenyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 578867
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(C1CN(C(C)C)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C22H28N2O2/c1-16(2)24-13-5-7-19(15-24)22(25)23-20-11-9-17(10-12-20)18-6-4-8-21(14-18)26-3/h4,6,8-12,14,16,19H,5,7,13,15H2,1-3H3,(H,23,25)
• InChIKey: MEXIGCBIHDTHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7160368
• LogD (pH = 7.4): 1.9507861
• Log P: 4.1164265
• Molar Refractivity: 107.2601 cm^3
• Polarizability: 42.4142 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -4.4
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3