1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 390351
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)C(=O)N)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C(=O)N
• InChI: InChI=1S/C21H23N3O4/c1-28-18-6-2-4-15(12-18)14-7-9-17(10-8-14)23-20(26)16-5-3-11-24(13-16)21(27)19(22)25/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: DMVGZJZEGVQJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylcarbonyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[amino(oxo)acetyl]-N-(3'-methoxybiphenyl-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7225895
• LogD (pH = 7.4): 1.7225895
• Log P: 1.7225895
• Molar Refractivity: 105.981 cm^3
• Polarizability: 41.403534 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.12
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5