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

• ChemBase ID: 570693
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: c1(c2c(CN3CCC(CCC(=O)NCC4N(CCC4)CC)CC3)cccc2)occc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H37N3O2/c1-2-29-15-5-8-23(29)19-27-26(30)12-11-21-13-16-28(17-14-21)20-22-7-3-4-9-24(22)25-10-6-18-31-25/h3-4,6-7,9-10,18,21,23H,2,5,8,11-17,19-20H2,1H3,(H,27,30)
• InChIKey: ALBRAEJUCWPUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[2-(2-furyl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.136604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8506362
• LogD (pH = 7.4): 0.24178399
• Log P: 3.5861459
• Molar Refractivity: 126.3836 cm^3
• Polarizability: 50.451656 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -3.73
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8