{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 855464
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: c1(cn(nc1)CC)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-2-30-19-22(16-27-30)18-28(20-26-8-5-13-31-26)17-21-9-11-29(12-10-21)25-14-23-6-3-4-7-24(23)15-25/h3-4,6-7,16,19,21,25-26H,2,5,8-15,17-18,20H2,1H3
• InChIKey: OJMWEXKMZSBYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5458357
• LogD (pH = 7.4): 0.2543242
• Log P: 3.7180965
• Molar Refractivity: 139.1239 cm^3
• Polarizability: 49.373013 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.7
• LOG S: -3.62
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7