propyl 3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase ID: 667387
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)OCCC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-14-29-23(27)25-13-5-7-19(16-25)22(26)24-20-11-9-17(10-12-20)18-6-4-8-21(15-18)28-2/h4,6,8-12,15,19H,3,5,7,13-14,16H2,1-2H3,(H,24,26)
• InChIKey: OSDQODMBYDITMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC Traditional name: propyl 3-{[4-(3-methoxyphenyl)phenyl]carbamoyl}piperidine-1-carboxylate
• Synonyms: propyl 3-{[(3'-methoxybiphenyl-4-yl)amino]carbonyl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.068559
• LogD (pH = 7.4): 4.068559
• Log P: 4.068559
• Molar Refractivity: 113.2601 cm^3
• Polarizability: 44.57285 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -5.61
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7