N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 741989
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H36N4O2/c1-2-29-13-5-6-21(29)17-26-25(31)10-9-19-11-14-28(15-12-19)18-20-16-24(30)22-7-3-4-8-23(22)27-20/h3-4,7-8,16,19,21H,2,5-6,9-15,17-18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: ZWNDKAMJFBHEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(4-hydroxy-2-quinolinyl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.090478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4262245
• LogD (pH = 7.4): 0.9091094
• Log P: 2.4983582
• Molar Refractivity: 124.2365 cm^3
• Polarizability: 49.837414 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.87
• LOG S: -3.1
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7