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

• ChemBase ID: 794735
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-27-17-6-4-5-16(13-17)18-7-2-3-8-19(18)23-21(26)15-9-11-24(12-10-15)14-20(22)25/h2-8,13,15H,9-12,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: DTGHYVXWSVCNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(3'-methoxybiphenyl-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.043630958
• LogD (pH = 7.4): 1.5968417
• Log P: 1.8581768
• Molar Refractivity: 106.1535 cm^3
• Polarizability: 41.73349 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.79
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6