1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine

• ChemBase ID: 740491
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C2Cc3c(OC2)cccc3)CCCCC1
• Canonical SMILES: C1CCN(CC1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO/c1-4-8-15(9-5-1)13-10-12-6-2-3-7-14(12)16-11-13/h2-3,6-7,13H,1,4-5,8-11H2
• InChIKey: MRSVLLCCMXNJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)piperidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3348169
• LogD (pH = 7.4): 1.3216962
• Log P: 2.7842407
• Molar Refractivity: 65.6621 cm^3
• Polarizability: 25.744486 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -2.13
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1