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

• ChemBase ID: 561140
• Molecular Formular: C25H38N2O2
• Molecular Mass: 398.58142
• Monoisotopic Mass: 398.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)C2CCOCC2)CC1
• Canonical SMILES: O1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N2O2/c1-2-5-22-17-24(16-21(22)4-1)26-11-7-20(8-12-26)18-27(19-25-6-3-13-29-25)23-9-14-28-15-10-23/h1-2,4-5,20,23-25H,3,6-19H2
• InChIKey: GYWWWVLQUMXMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6600556
• LogD (pH = 7.4): -1.7584883
• Log P: 3.1701415
• Molar Refractivity: 119.3348 cm^3
• Polarizability: 46.69837 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -2.58
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6