3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 517625
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)20-18-8-11-23(14-18)19(25)21-17-7-5-6-16(12-17)13-22-9-3-2-4-10-22/h5-7,12,18H,2-4,8-11,13-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KTEBKHQPXDHLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9550097
• LogD (pH = 7.4): -0.25676724
• Log P: 1.0865903
• Molar Refractivity: 100.036 cm^3
• Polarizability: 37.874577 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -3.26
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4