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

• ChemBase ID: 532978
• Molecular Formular: C25H34N2OS
• Molecular Mass: 410.61526
• Monoisotopic Mass: 410.23918472
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2cscc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccsc1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2OS/c1-2-5-23-15-24(14-22(23)4-1)27-10-7-20(8-11-27)16-26(17-21-9-13-29-19-21)18-25-6-3-12-28-25/h1-2,4-5,9,13,19-20,24-25H,3,6-8,10-12,14-18H2
• InChIKey: KDTYWJIXFFPLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.835441
• LogD (pH = 7.4): 0.8291348
• Log P: 4.7138705
• Molar Refractivity: 122.5777 cm^3
• Polarizability: 47.61018 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.7
• LOG S: -4.01
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7