1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 691077
• Molecular Formular: C25H38N2O2
• Molecular Mass: 398.58142
• Monoisotopic Mass: 398.29332847
• SMILES: N1(CCC(CN(Cc2cc(C(=O)C)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O2/c1-20(28)23-7-4-6-22(16-23)18-26(19-25-10-5-15-29-25)17-21-11-13-27(14-12-21)24-8-2-3-9-24/h4,6-7,16,21,24-25H,2-3,5,8-15,17-19H2,1H3
• InChIKey: ZJQFJWANBUBFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethanone
• Synonyms: 1-(3-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3494055
• LogD (pH = 7.4): 0.1642548
• Log P: 3.7329879
• Molar Refractivity: 119.9405 cm^3
• Polarizability: 46.943623 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -2.33
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8