{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 766282
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C2CCN(c3cc4c(cc3)CCC4)CC2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c23-14-16-13-22(10-11-24-15-16)19-6-8-21(9-7-19)20-5-4-17-2-1-3-18(17)12-20/h4-5,12,16,19,23H,1-3,6-11,13-15H2
• InChIKey: WLSZPXDKILKBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• Synonyms: {4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98093265
• LogD (pH = 7.4): 0.6109512
• Log P: 2.2609646
• Molar Refractivity: 98.7431 cm^3
• Polarizability: 37.746082 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.33
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3