N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 864190
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C22H34N4O3/c1-3-25-10-4-5-19(25)15-23-20(27)7-6-17-8-11-26(12-9-17)22(29)18-13-16(2)24-21(28)14-18/h13-14,17,19H,3-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: CFBCJJBCAJQZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.855111
• LogD (pH = 7.4): -1.1952282
• Log P: 0.25842926
• Molar Refractivity: 115.735 cm^3
• Polarizability: 43.74093 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -3.26
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7