1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 351075
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(c1ccncc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c21-18(25)14-24-12-8-17(9-13-24)20(26)23-19(15-4-2-1-3-5-15)16-6-10-22-11-7-16/h1-7,10-11,17,19H,8-9,12-14H2,(H2,21,25)(H,23,26)
• InChIKey: XPHRUOAQNDMTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3000951
• LogD (pH = 7.4): 0.36904725
• Log P: 0.64209515
• Molar Refractivity: 99.7342 cm^3
• Polarizability: 38.8034 Å^3
• Polar Surface Area: 88.32 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: 0.28
• LOG S: -2.02
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6