N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 822724
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1[nH]ccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H32N4O2/c1-2-23-12-4-5-17(23)15-22-19(25)8-7-16-9-13-24(14-10-16)20(26)18-6-3-11-21-18/h3,6,11,16-17,21H,2,4-5,7-10,12-15H2,1H3,(H,22,25)
• InChIKey: QYSZUMFAQOSLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8784697
• LogD (pH = 7.4): -0.21854462
• Log P: 1.2351547
• Molar Refractivity: 103.8219 cm^3
• Polarizability: 39.77672 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.74
• LOG S: -2.51
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7