N-[(2-chlorophenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 342577
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28ClN3O2/c21-18-8-2-1-7-17(18)14-22-19(25)10-9-16-6-5-13-24(15-16)20(26)23-11-3-4-12-23/h1-2,7-8,16H,3-6,9-15H2,(H,22,25)
• InChIKey: NOTPJVDKHWJYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.466153
• LogD (pH = 7.4): 2.4661536
• Log P: 2.4661536
• Molar Refractivity: 103.8877 cm^3
• Polarizability: 40.083614 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.41
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5