3-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 777279
• Molecular Formular: C20H31ClN4O
• Molecular Mass: 378.93934
• Monoisotopic Mass: 378.21863931
• SMILES: N1(c2ncccc2Cl)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C20H31ClN4O/c1-2-24-12-4-5-17(24)15-23-19(26)8-7-16-9-13-25(14-10-16)20-18(21)6-3-11-22-20/h3,6,11,16-17H,2,4-5,7-10,12-15H2,1H3,(H,23,26)
• InChIKey: BZAGDEASNZTASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15286654
• LogD (pH = 7.4): 1.5715593
• Log P: 3.0261507
• Molar Refractivity: 107.7038 cm^3
• Polarizability: 41.357 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7